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UserGuideVolume2

UserGuideVolume2

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User Guide Volume 2

S T E A D Y S T A T E S I M U L A T I O N
10
AspenTech
7
V
e
r
s
i
o
n
Us e r Gui de
V O L U M E 2
Aspen Plus
7
COPYRIGHT 1981—1998 Aspen Technology, Inc.
ALL RIGHTS RESERVED
The flowsheet gr aphics and plot component s of ASPEN PLUS wer e developed by MY-Tech,
Inc.
ADVENT
®
, ASPEN PLUS
®
, AspenTech
®
, BioPr ocess Simulat or (BPS)
®
, DynaPLUS™,
ModelManager

, Plant elligence™, t he Plant elligence logo™, POLYMERS PLUS
®
,
PROPERTIES PLUS
®
, SPEEDUP
®
, and t he aspen leaf logo™ ar e eit her r egist er ed t r ademar ks,
or t r ademar ks of Aspen Technology, Inc., in t he Unit ed St at es and/or ot her count r ies.
BATCHFRAC

and RATEFRAC

ar e t r ademar ks of Koch Engineer ing Company, Inc.
Act ivat or is a t r ademar k of Soft war e Secur it y, Inc.
Rainbow Sent inelSuper Pr o

is a t r ademar k of Rainbow Technologies, Inc.
Élan License Manager is a t r ademar k of Élan Comput er Gr oup, Inc., Mount ain View,
Califor nia, USA.
Micr osoft Windows, Windows NT, and Windows 95 ar e eit her r egist er ed t r ademar ks or
t r ademar ks of Micr osoft Cor por at ion in t he Unit ed St at es and/or ot her count r ies.
All ot her br and and pr oduct names ar e t r ademar ks or r egist er ed t r ademar ks of t heir
r espect ive companies.
The License Manager por t ion of t his pr oduct is based on:
Élan License Manager
© 1989-1997 Élan Comput er Gr oup, Inc.
All r ight s r eser ved
Use of ASPEN PLUS and This Manual
This manual is int ended as a guide t o using ASPEN PLUS pr ocess modeling soft war e. This
document at ion cont ains AspenTech pr opr iet ar y and confident ial infor mat ion and may not be disclosed,
used, or copied wit hout t he pr ior consent of AspenTech or as set for t h in t he applicable license agr eement .
User s ar e solely r esponsible for t he pr oper use of ASPEN PLUS and t he applicat ion of t he r esult s
obt ained.
Alt hough AspenTech has t est ed t he soft war e and r eviewed t he document at ion, t he sole war r ant y for
ASPEN PLUS may be found in t he applicable license agr eement bet ween AspenTech and t he user .
ASPENTECH MAKES NO WARRANTY OR REPRESENTATION, EITHER EXPRESS OR
IMPLIED, WITH RESPECT TO THIS DOCUMENTATION, ITS QUALITY, PERFORMANCE,
MERCHANTABILITY, OR FITNESS FOR A PARTICULAR PURPOSE.
Rest r ict ed Right s Legend:
Use, r epr oduct ion, duplicat ion or disclosur e of t his document at ion by t he U.S. Gover nment is subject t o
r est r ict ions set for t h in (i) FAR 52.227-14, Alt . III, (ii) FAR 52.227-19(c) (i) and (2), (iii) DFARS
252.227-7013(c) (1) (ii), or (iv) t he accompanying license agr eement , as applicable.
ASPEN PLUS User Guide iii
Ver sion 10
Cont ent s
About Thi s Manual
For Mor e Infor mat ion............................................................................................................xii
17 Convergence
Flowsheet Recycles and Design Specificat ions .................................................................17-2
Conver gence Opt ions..........................................................................................................17-3
Specifying Tear Conver gence Par amet er s ....................................................................17-3
Specifying Default Met hods ...........................................................................................17-5
Specifying Sequencing Par amet er s ...............................................................................17-5
Specifying Conver gence Met hod Par amet er s ...............................................................17-6
Specifying Tear St r eams .....................................................................................................17-7
Init ial Est imat es for Tear St r eams ...............................................................................17-8
Specifying User -Defined Conver gence Blocks ....................................................................17-8
Conver gence Met hods ......................................................................................................17-10
WEGSTEIN Met hod .....................................................................................................17-10
DIRECT Met hod ...........................................................................................................17-12
Secant Met hod...............................................................................................................17-12
BROYDEN Met hod ......................................................................................................17-13
NEWTON Met hod.........................................................................................................17-15
COMPLEX Met hod .......................................................................................................17-16
SQP Met hod ..................................................................................................................17-16
Specifying Conver gence Or der ..........................................................................................17-17
Specifying t he Calculat ion Sequence................................................................................17-18
Using Init ial Guesses ........................................................................................................17-19
Flowsheet Sequencing......................................................................................................17-20
Obt aining Final Conver gence Sequence .....................................................................17-21
Adding Special Opt ions t o t he Sequence.....................................................................17-21
Viewing t he Sequence ..................................................................................................17-22
Checking Conver gence Result s .........................................................................................17-25
Cont r ol Panel Messages ....................................................................................................17-25
St r at egies for Flowsheet Conver gence ............................................................................17-27
Tear Conver gence Suggest ions ....................................................................................17-28
Design Specificat ion Conver gence Suggest ions ..........................................................17-30
For t r an Block Conver gence Suggest ions ....................................................................17-31
Resolving Sequence and Conver gence Pr oblems ........................................................17-32
Refer ences .........................................................................................................................17-36
18 Accessi ng Flowsheet Vari ables
Accessing Flowsheet Variables ...........................................................................................18-2
Types of Accessed Flowsheet Variables ..............................................................................18-3
Var iable Definit ion Dialog Box..........................................................................................18-5
iv ASPEN PLUS User Guide
Ver sion 10
Choosing Input or Result s Variables.................................................................................. 18-7
Guidelines for Choosing Input or Result s Var iables.................................................... 18-8
Using Par amet er Var iables ............................................................................................... 18-8
Accessing Vect or s .............................................................................................................. 18-12
Accessing St r eam and Subst r eam Vect or s ....................................................................... 18-12
Subst r eam MIXED and St r eam Class CONVEN....................................................... 18-13
Subst r eam CISOLID.................................................................................................... 18-15
Subst r eam NC.............................................................................................................. 18-16
Component At t r ibut es and PSD.................................................................................. 18-17
Accessing Block Vect or s................................................................................................... 18-18
Var iables Dependent on St age Number or Segment Number ................................... 18-19
Var iables Dependent on Sect ion Number ................................................................... 18-21
Var iables Dependent on Oper at ion St ep Number...................................................... 18-21
Var iables Dependent on Component Number ............................................................ 18-21
Var iables Dependent on Component Number and St age or Segment Number ....... 18-22
Var iables Dependent on St age Number and Sect ion Number .................................. 18-24
Var iables Dependent on St age Number and Oper at ion St ep Number ..................... 18-25
Var iables Dependent on Component , St age, and St r ipper Number ......................... 18-25
Var iables Dependent on Component , St age, and Oper at ion St ep Number .............. 18-26
Var iables Dependent on Component , Accumulat or , and Oper at ion St ep Number .. 18-27
MHeat X Pr ofiles ........................................................................................................... 18-28
React or Pr ofiles ............................................................................................................ 18-28
Accessing Pr oper t y Par amet er Vect or s ............................................................................ 18-29
19 Fortran Blocks and In-Li ne Fortran
Using For t r an in ASPEN PLUS........................................................................................ 19-1
About For t r an Blocks......................................................................................................... 19-2
Cr eat ing a For t r an Block............................................................................................... 19-3
Ident ifying Flowsheet Var iables ................................................................................... 19-3
Ent er ing For t r an St at ement s and Declar at ions .......................................................... 19-4
Specifying When For t r an St at ement s Ar e Execut ed ................................................... 19-5
Conver ging Loops Int r oduced by For t r an Blocks............................................................. 19-6
Rules for In-Line For t r an St at ement s ............................................................................ 19-14
Disabling Synt ax Checking ............................................................................................. 19-15
Wr it ing t o t he Scr een and ASPEN PLUS Files.............................................................. 19-15
Int er act ive Read St at ement s........................................................................................... 19-16
Ret aining Var iables Bet ween It er at ions and Blocks ..................................................... 19-18
About t he Int er pr et er....................................................................................................... 19-19
About Ext er nal For t r an Subr out ines.............................................................................. 19-20
20 Sensi ti vi ty
About Sensit ivit y Analysis ................................................................................................ 20-1
Cr eat ing a Sensit ivit y Block.......................................................................................... 20-3
Ident ifying t he Sampled Flowsheet Var iables ............................................................. 20-3
Ident ifying Manipulat ed Flowsheet Var iables ............................................................. 20-4
Defining Tabulat ed Var iables ....................................................................................... 20-5
Reinit ializing Blocks and St r eams ................................................................................ 20-6
Ent er ing Opt ional For t r an St at ement s ........................................................................ 20-6
ASPEN PLUS User Guide v
Ver sion 10
For t r an Declar at ions ..........................................................................................................20-7
21 Desi gn Speci fi cati ons: Feedback Control
About Design Specificat ions ..............................................................................................21-1
Defining a Design Specificat ion.........................................................................................21-2
Cr eat ing a Design Specificat ion ....................................................................................21-3
Ident ifying Sampled Flowsheet Var iables ....................................................................21-3
Ent er ing t he Design Specificat ion .................................................................................21-4
Ident ifying t he Manipulat ed Var iable ..........................................................................21-5
Ent er ing Opt ional For t r an St at ement s ........................................................................21-5
Using t he For t r an Sheet ................................................................................................21-6
Tr oubleshoot ing Design Specificat ions .............................................................................21-6
22 Opti mi zati on
About Opt imizat ion ............................................................................................................22-2
Conver gence of Opt imizat ion Pr oblems ........................................................................22-2
Recommended Pr ocedur e for Opt imizat ion ......................................................................22-3
Defining an Opt imizat ion Pr oblem ...................................................................................22-3
Cr eat ing an Opt imizat ion Pr oblem ...............................................................................22-4
Ident ifying Sampled Flowsheet Var iables ....................................................................22-4
Ent er ing t he Object ive Funct ion ...................................................................................22-5
Ident ifying t he Manipulat ed Var iable ..........................................................................22-6
About Const r aint s .............................................................................................................. 22-7
Defining Const r aint s ......................................................................................................22-7
Cr eat ing Const r aint s......................................................................................................22-7
Ident ifying Sampled Flowsheet Var iables for Const r aint s..........................................22-8
Specifying t he Const r aint Expr ession ...........................................................................22-9
Ent er ing Opt ional For t r an St at ement s ..........................................................................22-10
Using t he For t r an Sheet ..............................................................................................22-10
For t r an Declar at ions ........................................................................................................22-10
Conver gence of Opt imizat ion Pr oblems ..........................................................................22-11
COMPLEX Met hod.......................................................................................................22-12
Sequent ial Quadr at ic Pr ogr amming (SQP) Met hod...................................................22-12
Tr oubleshoot ing Opt imizat ion Pr oblems ........................................................................22-13
23 Fi tti ng a Si mulati on Model to Data
Types of Dat a-Fit Applicat ions ..........................................................................................23-2
Defining a Dat a-Fit Pr oblem .............................................................................................23-2
Cr eat ing Point -Dat a Dat a Set s..........................................................................................23-3
Ident ifying Flowsheet Var iables....................................................................................23-3
Ent er ing t he Measur ed Point -Dat a ...............................................................................23-5
Cr eat ing Pr ofile-Dat a Set s.................................................................................................23-6
Ident ifying Pr ofile Var iables .........................................................................................23-6
Ent er ing t he Measur ed Pr ofile-Dat a.............................................................................23-7
Defining Dat a-Fit Regr ession Cases .................................................................................23-8
Cr eat ing Dat a-Fit Regr ession Cases .............................................................................23-8
Conver gence Par amet er s ...............................................................................................23-9
vi ASPEN PLUS User Guide
Ver sion 10
Advanced Par amet er s .................................................................................................. 23-10
Dat a-Fit Numer ical For mulat ion .................................................................................... 23-12
Ensur ing Well-For mulat ed Dat a-Fit Pr oblems.............................................................. 23-13
Bound Fact or ................................................................................................................ 23-14
Est imat ing Unmeasur ed Var iables............................................................................. 23-15
Sequencing Dat a-Fit ........................................................................................................ 23-15
Using Dat a-Fit Result s .................................................................................................... 23-16
Tr oubleshoot ing................................................................................................................ 23-17
24 Transferri ng Informati on Between Streams or Blocks
Defining a Tr ansfer Block ................................................................................................. 24-2
Cr eat ing a Tr ansfer Block ................................................................................................. 24-2
Copying Flowsheet Var iables ............................................................................................ 24-2
Copying St r eams ............................................................................................................ 24-3
Copying St r eam Flow..................................................................................................... 24-3
Copying Subst r eams ...................................................................................................... 24-4
Copying Block or St r eam Var iables .............................................................................. 24-4
Specifying Tr ansfer Block Execut ion ................................................................................ 24-5
Ent er ing Flash Specificat ions for Dest inat ion St r eams .................................................. 24-6
25 Balance Blocks
Defining a Balance Block................................................................................................... 25-1
Cr eat ing a Balance Block .................................................................................................. 25-2
Specifying Blocks and St r eams for Balance Calculat ions ............................................... 25-2
Specifying and Updat ing St r eam Var iables ..................................................................... 25-4
Conver gence Par amet er s ................................................................................................... 25-4
Sequencing Balance Blocks ............................................................................................... 25-5
Flash Specificat ions ........................................................................................................... 25-5
Mat er ial and Ener gy Balance Equat ions ......................................................................... 25-5
26 Case Study
Using Case St udy............................................................................................................... 26-1
Cr eat ing a Case St udy ....................................................................................................... 26-2
Ident ifying Case St udy Var iables ..................................................................................... 26-2
Specifying Values for Case St udy Var iables .................................................................... 26-3
Reset t ing Init ial Values ................................................................................................. 26-3
Ent er ing a Descr ipt ion................................................................................................... 26-4
Specifying Repor t Opt ions for Case St udies ..................................................................... 26-4
27 Speci fyi ng Reacti ons and Chemi stry
About React ions and Chemist r y........................................................................................ 27-1
React ions......................................................................................................................... 27-2
Chemist r y ....................................................................................................................... 27-2
About Elect r olyt es Chemist r y ........................................................................................... 27-2
Specifying Elect r olyt es Chemist r y.................................................................................... 27-3
Defining St oichiomet r y for Elect r olyt es Chemist r y..................................................... 27-4
Defining Equilibr ium Const ant s for Elect r olyt es Chemist r y...................................... 27-6
ASPEN PLUS User Guide vii
Ver sion 10
Specifying Power Law React ions for React or s and Pr essur e Relief Syst ems .................27-7
Equilibrium React ions (for RCSTR only) .......................................................................27-8
Rat e-Cont r olled React ions ............................................................................................27-10
React ions Wit h Solids ......................................................................................................27-12
St oichiomet r y and React ion Rat e ................................................................................27-13
Volume Basis for Concent r at ions ................................................................................27-13
Specifying LHHW React ions for React or s and Pr essur e Relief Syst ems......................27-14
Equilibrium React ions for LHHW (for RCSTR only) ...................................................27-14
Rat e-Cont r olled React ions for LHHW..........................................................................27-15
Specifying React ions for React ive Dist illat ion..................................................................27-17
Equilibrium React ions ..................................................................................................27-18
Rat e Cont r olled React ions.............................................................................................27-20
Fr act ional Conver sion React ions (for RadFr ac only) .................................................27-23
Salt Pr ecipit at ion React ions (for RadFr ac only).........................................................27-24
Using a User -Kinet ics Subr out ine ..................................................................................27-25
28 Property Sets
About Pr oper t y Set s ...........................................................................................................28-1
Defining a Pr oper t y Set .....................................................................................................28-2
Using t he Sear ch Dialog Box .........................................................................................28-3
Specifying Phase Qualifier s ...........................................................................................28-4
Specifying Temper at ur e and Pr essur e Qualifier s ........................................................28-4
User Defined Pr oper t ies......................................................................................................28-7
29 Analyzi ng Properti es
About Pr oper t y Analysis ....................................................................................................29-2
Gener at ing Pr oper t y Analyses Int er act ively....................................................................29-2
Pur e Component Pr oper t ies...........................................................................................29-3
Pr oper t ies for Binar y Syst ems.......................................................................................29-7
Residue Cur ves .............................................................................................................29-16
St r eam Pr oper t ies.........................................................................................................29-19
Gener at ing Pr oper t y Analyses Using For ms ..................................................................29-23
Cr eat ing A Pr oper t y Analysis Using For ms ...............................................................29-24
Pur e ...............................................................................................................................29-24
Binar y ...........................................................................................................................29-24
Gener ic ..........................................................................................................................29-25
Pr essur e-Temper at ur e Envelopes ...............................................................................29-30
Residue Cur ves .............................................................................................................29-35
Pr oper t y Met hods Specificat ions for Pr oper t y Analysis ................................................29-36
Examining Pr oper t y Analysis Result s ............................................................................29-37
Refer ences .........................................................................................................................29-37
30 Esti mati ng Property Parameters
About Pr oper t y Est imat ion ................................................................................................30-1
Pr oper t y Est imat ion on a St andalone Basis .................................................................30-2
Pr oper t y Est imat ion in a Flowsheet , Pr oper t y Analysis, PROPERTIES PLUS, or Dat a
Regr ession Run ...............................................................................................................30-2
viii ASPEN PLUS User Guide
Ver sion 10
What Pr oper t y Par amet er s Can ASPEN PLUS Est imat e?............................................. 30-2
Requir ed Infor mat ion for Par amet er Est imat ion ............................................................ 30-7
Defining Molecular St r uct ur e Using t he Gener al Met hod .............................................. 30-7
At oms Number s and Types ........................................................................................... 30-8
Defining Molecular St r uct ur e Using Met hod-Specific Funct ional Gr oups................... 30-10
Ident ifying Par amet er s t o be Est imat ed ........................................................................ 30-11
Est imat ing Pur e Component Par amet er s .................................................................... 30-13
Est imat ing Temper at ur e-Dependent Pr oper t ies ......................................................... 30-15
Est imat ing Binar y Par amet er s .................................................................................... 30-16
Est imat ing UNIFAC Gr oup Par amet er s...................................................................... 30-18
Using Exper iment al Dat a t o Impr ove Est imat ed Par amet er s .................................... 30-19
Compar ing Est imat ed Par amet er s t o Exper iment al Dat a .......................................... 30-22
Examining Par amet er Est imat ion Result s .................................................................. 30-23
Using Est imat ed Par amet er s .......................................................................................... 30-24
Saving Est imat ion Result s Aut omat ically.................................................................. 30-24
Not Saving Est imat ion Result s Aut omat ically........................................................... 30-25
31 Regressi ng Property Data
Set t ing Up a Regr ession .................................................................................................... 31-2
Select ing a Pr oper t y Met hod ............................................................................................. 31-2
Ent er ing Supplement al Par amet er s ................................................................................. 31-3
Fit t ing Pur e Component Dat a ........................................................................................... 31-3
Ent er ing Pur e Component Dat a ....................................................................................... 31-4
Fit t ing Phase Equilibr ium and Mixt ur e Dat a.................................................................. 31-5
Ent er ing Phase Equilibr ium and Mixt ur e Dat a .............................................................. 31-5
Gener at ing Binar y VLE and LLE Dat a ............................................................................ 31-9
Ent er ing St andar d Deviat ions of Measur ement s........................................................... 31-10
Plot t ing Exper iment al Dat a ............................................................................................ 31-11
For mulat ing a Regr ession Case ...................................................................................... 31-11
Specifying Par amet er s t o be Regr essed ...................................................................... 31-12
Ther modynamic Consist ency Test for VLE Dat a ........................................................... 31-14
Evaluat ing t he Accur acy of Known Model Par amet er s ................................................. 31-15
Running t he Regr ession................................................................................................... 31-15
Using Regr ession Result s ................................................................................................ 31-16
Examining Regr ession Result s.................................................................................... 31-16
Plot t ing Regr ession Result s .......................................................................................... 31-17
Compar ing Result s fr om Sever al Cases ....................................................................... 31-18
Using Regr ession Result s in a Flowsheet Run ............................................................. 31-19
Ret r ieving Dat a Fr om DETHERM and t he Int er net ................................................. 31-20
32 Petroleum Assays and Pseudocomponents
About ADA/PCS ................................................................................................................. 32-1
Using ADA/PCS ................................................................................................................. 32-2
Cr eat ing Assays ................................................................................................................. 32-2
Defining an Assay Using t he Component s Specificat ions Select ion Sheet................. 32-3
Defining an Assay Using t he Assay-Blend Object Manager ....................................... 32-3
Ent er ing Assay Dat a .......................................................................................................... 32-4
Ent er ing a Dist illat ion Cur ve and Bulk Gr avit y Value............................................... 32-4
ASPEN PLUS User Guide ix
Ver sion 10
Ent er ing a Gr avit y Cur ve ..............................................................................................32-5
Ent er ing a Molecular Weight Cur ve .............................................................................32-5
Ent er ing Light -Ends Analysis ........................................................................................32-5
Ent er ing Pet r oleum Pr oper t y Cur ves .............................................................................32-6
Ent er ing Viscosit y Cur ves ..............................................................................................32-7
Cr eat ing a Blend ................................................................................................................32-8
Defining a Blend Using t he Component s Specificat ions Select ion Sheet ...................32-8
Defining a Blend Using t he Assay-Blend Object Manager ..........................................32-9
Ent er ing Blend Specificat ions ...........................................................................................32-9
Specifying Assay Analysis Opt ions ...................................................................................32-9
Modifying Pet r oleum Pr oper t y Definit ions.....................................................................32-10
About Pseudocomponent s ................................................................................................32-11
Ent er ing Specificat ions for Gener at ion of Pseudocomponent s ......................................32-12
Defining Pseudocomponent s and Ent er ing Pseudocomponent Pr oper t ies ...................32-13
Ent er ing Basic Pr oper t ies for Pseudocomponent s......................................................32-14
Ent er ing Temper at ur e-Dependent Pr oper t ies for Pseudocomponent s ........................32-15
About Pseudocomponent Pr oper t y Met hods ...................................................................32-16
Cr eat ing Pseudocomponent Pr oper t y Met hods ..............................................................32-17
Defining a New Pet r oleum Pr oper t y...............................................................................32-17
Examining ADA/PCS Result s ..........................................................................................32-19
Examining ADA Result s ..............................................................................................32-19
Examining Pseudocomponent Pr oper t y Result s.........................................................32-20
Index
x ASPEN PLUS User Guide
Ver sion 10
ASPEN PLUS User Guide xi
Ver sion 10
About This Manual
The ASPEN PLUS User Guide consist s of t hr ee volumes t hat pr ovide st ep-by-st ep
inst r uct ions for using ASPEN PLUS
®
t o build and use a pr ocess simulat ion model.
Volume 1 descr ibes t he ASPEN PLUS user int er face and explains how t o per for m
t he basic t asks for cr eat ing and r unning simulat ions. Topics include:
• Cr eat ing a simulat ion model
• Defining t he flowsheet
• Ent er ing t he r equir ed infor mat ion, such as component s, st r eams and physical
pr oper t y dat a
• Running t he simulat ion
• Examining r esult s
Volume 2 cont ains pr ocedur es for using addit ional ASPEN PLUS capabilit ies:
• Conver gence
• Sensit ivit y
• Design specificat ions
• Opt imizat ion
• Pr oper t y analysis
• Dat a r egr ession
Volume 3 cont ains infor mat ion about :
• Pr essur e r elief calculat ions
• St r eam libr ar ies
• Wor king wit h ot her Windows

pr ogr ams
• The ASPEN PLUS Act iveX
®
aut omat ion int er face
xii ASPEN PLUS User Guide
Ver sion 10
For More Informati on
Onl i ne Hel p ASPEN PLUS has a complet e syst em of online help and
cont ext -sensit ive pr ompt s. The help syst em cont ains bot h cont ext -sensit ive help and
r efer ence infor mat ion. For mor e infor mat ion about using ASPEN PLUS help, see t he
AS PEN PLUS User Guide, Chapt er 3.
ASPEN PLUS Get t i ng St a r t ed Bui l d i ng a nd Runni ng a Pr ocess Mod el This
t ut or ial includes sever al hands-on sessions t o familiar ize you wit h ASPEN PLUS.
The guide t akes you st ep-by-st ep t o lear n t he full power and scope of ASPEN PLUS.
ASPEN PLUS User Gui d e The t hr ee-volume AS PEN PLUS User Guide pr ovides
st ep-by-st ep pr ocedur es for developing and using an ASPEN PLUS pr ocess
simulat ion model. The guide is t ask-or ient ed t o help you accomplish t he engineer ing
wor k you need t o do, using t he power ful capabilit ies of ASPEN PLUS.
ASPEN PLUS r efer ence ma nua l ser i es ASPEN PLUS r efer ence manuals
pr ovide det ailed t echnical r efer ence infor mat ion. These manuals include backgr ound
infor mat ion about t he unit oper at ion models and t he physical pr oper t ies met hods
and models available in ASPEN PLUS, t ables of ASPEN PLUS dat abank
par amet er s, gr oup cont r ibut ion met hod funct ional gr oups, and a wide r ange of ot her
r efer ence infor mat ion. The set compr ises:
• Unit Operation Models
• Physical Property Methods and Models
• Physical Property Data
• User Models
• S ystem Management
• S ummary File Toolkit
ASPEN PLUS a ppl i ca t i on exa mpl es A suit e of sample online ASPEN PLUS
simulat ions illust r at ing specific pr ocesses is deliver ed wit h ASPEN PLUS.
ASPEN PLUS Inst a l l a t i on Gui d es These guides pr ovide inst r uct ions on
plat for m and net wor k inst allat ion of ASPEN PLUS. The set compr ises:
• AS PEN PLUS Installation Guide for Windows
• AS PEN PLUS Installation Guide for OpenVMS
• AS PEN PLUS Installation Guide for UNIX
The ASPEN PLUS manuals ar e deliver ed in Adobe por t able document for mat (PDF)
on t he ASPEN PLUS Document at ion CD. You can also or der pr int ed manuals fr om
AspenTech.
ASPEN PLUS User Guide xiii
Ver sion 10
Techni cal Support
Wor l d Wi d e Web For addit ional infor mat ion about AspenTech pr oduct s and
ser vices, check t he AspenTech Wor ld Wide Web home page on t he Int er net at :
http://www.aspentech.com/
Techni ca l r esour ces To obt ain in-dept h t echnical suppor t infor mat ion on t he
Int er net , visit t he Technical Suppor t homepage. Regist er at :
http://www.aspentech.com/ts/
Appr oximat ely t hr ee days aft er r egist er ing, you will r eceive a confir mat ion e-mail
and you will t hen be able t o access t his infor mat ion.
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y y y y
xiv ASPEN PLUS User Guide
Ver sion 10
ASPEN PLUS User Guide 17-1
Ver sion 10
Chapter 17
17 Convergence
This chapt er includes t he following t opics about conver gence:
• Flowsheet r ecycles and design specificat ions
• Conver gence Opt ions
• Specifying t ear st r eams
• User -defined conver gence blocks
• Conver gence Met hods
• User -defined conver gence or der
• Specifying t he calculat ion sequence
• Init ial guesses
• Flowsheet sequencing
• Checking r esult s
• Cont r ol panel messages
• St r at egies for flowsheet conver gence
17-2 ASPEN PLUS User Guide
Ver sion 10
Convergence
Flowsheet Recycles and Desi gn
Speci fi cati ons
ASPEN PLUS per for ms flowsheet calculat ions using t he sequent ial modular
met hod. Each unit oper at ion block is execut ed in sequence. The calculat ed out put
st r eams of each block ar e used as feed t o t he next block.
Flowsheet s wit h r ecycle loops, design specificat ions, or opt imizat ion pr oblems
must be solved it er at ively. Execut ion r equir es t hat :
• Tear st r eams ar e chosen. A t ear st r eam is a r ecycle st r eam wit h component
flows, t ot al mole flow, pr essur e, and ent halpy all det er mined by it er at ion. It
can be any st r eam in a loop.
• Conver gence blocks ar e defined t o conver ge t he t ear st r eams, design
specificat ions, or opt imizat ion pr oblems. Conver gence blocks det er mine how
guesses for a t ear st r eam or design specificat ion manipulat ed var iable ar e
updat ed fr om it er at ion t o it er at ion.
• A sequence is det er mined, which includes all of t he unit oper at ion and
conver gence blocks.
If you do not specify t he t ear st r eams, conver gence blocks, or sequence,
ASPEN PLUS det er mines t hem aut omat ically. Ever y design specificat ion and
t ear st r eam has an associat ed conver gence block. The ASPEN PLUS gener at ed
conver gence block names begin wit h t he char act er “$.” User -defined conver gence
blocks should not begin wit h t he char act er “$.”
ASPEN PLUS aut omat ically det er mines any addit ional specificat ions needed t o
execut e t he flowsheet . By default , ASPEN PLUS also checks t he user -specified
sequences t o ensur e t hat all loops ar e t or n.
Conver gence specificat ions you can make ar e:
If you want to specify Use this Convergence form For more details see this section in this chapter
Convergence parameters and/or methods for
convergence blocks
Conv Options Convergence Options
Some or all of the tear streams needed for
system-generated convergence blocks
Tear Specifying Tear Streams
Some or all of the convergence blocks needed Convergence Specifying User-Defined Convergence Blocks
Convergence order for some or all of the user-
defined convergence blocks
Conv Order Specifying Convergence Order
Sequence for all or part of a flowsheet Sequence Specifying the Calculation Sequence
ASPEN PLUS User Guide 17-3
Ver sion 10
Chapter 17
Convergence Opti ons
Use t he Conver gence ConvOpt ions sheet s t o specify t he following for conver gence
blocks:
• Tear Conver gence t oler ance
• Conver gence met hods for t ear st r eams, design specificat ions, and
opt imizat ion pr oblems used in conver gence blocks gener at ed by ASPEN
PLUS
• Par amet er s t hat affect sequencing
• Conver gence par amet er s for each met hod. The specified par amet er s ar e used
as default s for conver gence blocks you define and conver gence blocks
gener at ed by ASPEN PLUS.
Speci fyi ng Tear Convergence Parameters
A t ear st r eam is conver ged when t he following is t r ue for all t ear conver gence
var iables:
− ≤

≤ tol
X X
X
tol
calculated assumed
assumed
For st r eams, t he default conver gence var iables ar e t ot al mole flow,all component
mole flows, pr essur e, and ent halpy. When t he Tr ace Opt ion is Cut off (specified on
t he Conver gence ConvOpt ions Default s Tear Conver gence sheet ), ASPEN PLUS
bypasses t his conver gence t est for component s t hat have a mole fr act ion less
t han t he Tr ace t hr eshold. The default Tr ace t hr eshold is Toler ance/100. The
alt er nat ive t r ace opt ion, Tr ace-opt ion = Gr adual, adds a 100*Tr ace t hr eshold
t er m t o t he denominat or . This set t ing gr adually r elaxes t he conver gence t est for
t r ace component s.
To specify t ear conver gence par amet er s for conver gence blocks:
1. Fr om t he Dat a menu, point t o Conver gence, t hen Conv Opt ions.
2. Click t he Tear Conver gence sheet .
3. Specify t oler ance and ot her conver gence par amet er s, such as Tr ace Thr eshold
and Tr ace Opt ion.
17-4 ASPEN PLUS User Guide
Ver sion 10
Convergence
The following par amet er s ar e available on t he Tear Conver gence sheet :
Field Default To
Tolerance 0.001 Specify Tear convergence tolerance
A tear stream is converged when the following is true for all stream variables:
− ≤

≤ tol
X X
X
tol
calculated assumed
assumed
Trace
Threshold
Tolerance/100 Specify the trace component threshold
ASPEN PLUS bypasses this convergence test for components that have a
mole fraction less than the Trace threshold.
Trace
Option
Cutoff Select the Convergence test option for trace components. Trace option =
Gradual adds 100*TraceThreshold term to the denominator. This setting
gradually relaxes the convergence test for trace components.
Component
Group
All components Identify the Component group ID for components to be converged in tear
streams
Component groups are defined on the Components Comp-Group form (see
Chapter 6). Use a component group when you know that some components
have zero or constant flow rates. A Component Group may cause
convergence problems if the unconverged components have significant flow.
Component group specifications are intended primarily for use with the matrix
convergence methods (Broyden, Newton, and SQP) to reduce the matrix size
and the number of numerical derivative perturbations.
State Pressure & Enthalpy Select the State variables to be converged
You can select a State option other than the default (Pressure and enthalpy)
when pressure is known to be constant or enthalpy is not calculated
(mass-balance-only simulations).
State specifications are intended primarily for use with the matrix
convergence methods (Broyden, Newton, and SQP) to reduce the matrix size
and the number of numerical derivative perturbations.
Restore
Tears on
Error
checked Restore tear to last guessed value when there is a convergence error.
Flash Tear
Streams
checked Flash tear streams after being updated by the convergence block.
Check Flash Tear Streams if you access the temperature, density or entropy
of the tear stream through in-line Fortran or if you need to see or use
intermediate or partial convergence results. Do not check Flash Tear Streams
if you want to save calculation time or if you do not need intermediate
convergence results. Flashing tear streams is independent of the
convergence method, with one exception. If Chemistry is associated with the
tear stream, then the default is not to flash for tear streams, irrespective of
your selection.
Diagnostics Display Maximum Error /
Tolerance
Specify whether tables of all variables or only the variable with the maximum
error should be generated
ASPEN PLUS User Guide 17-5
Ver sion 10
Chapter 17
Speci fyi ng Default Methods
You can specify t he numer ical met hods t o be used by t he syst em-gener at ed
conver gence blocks. See Conver gence Met hods, t his chapt er , for infor mat ion on
t he numer ical met hods.
To specify t he numer ical met hods t o be used by t he syst em-gener at ed
conver gence blocks:
1. Fr om t he Dat a menu, point t o Conver gence, t he Conv Opt ions.
2. Select t he Default Met hods sheet .
3. You can specify t he numer ical met hods t o be used by t he conver gence blocks.
The following par amet er s ar e available on t he Default Met hods sheet :
Field Default To specify the convergence method for system-generated
Tears Wegstein Tear convergence blocks
The other methods available are Direct, Broyden, and Newton.
Single Design
Spec
Secant Single design-spec convergence blocks
The other methods available are Broyden and Newton.
Multiple Design
Specs
Broyden Multiple design-spec convergence blocks
The other method available is Newton.
Tears & Design
Specs
Broyden Combined tears and design-specs convergence blocks
The other method available is Newton.
Optimization SQP Optimization convergence blocks
Speci fyi ng Sequenci ng Parameters
You can specify par amet er s t o cont r ol t ear st r eam select ion and aut omat ic
sequencing.
To specify t he t ear ing and sequencing par amet er s:
1. Fr om t he Dat a menu, point t o Conver gence, t hen Conv Opt ions.
2. Select t he Sequencing sheet .
3. You can specify t he t earing and sequencing paramet ers.
17-6 ASPEN PLUS User Guide
Ver sion 10
Convergence
The following par amet er s ar e available on t he Sequencing sheet :
Field Default To specify
Design Spec Nesting Inside Whether design specifications should be nested inside tear stream loops,
outside tear stream loops, or converged simultaneously with tear streams
Design Spec Nesting does not apply to convergence blocks specified in
the Convergence Order form.
When the tear of an outer loop is recalculated in an inner loop, the actual
sequence generated may not strictly follow the loop-order preference
specified in the Design Spec Nesting and User Nesting fields.
User Nesting Outside User Nesting lets you specify a preference for whether convergence
blocks specified on the Conv Order form should be nested inside or
outside other convergence blocks (user-defined or system-generated)
The User Nesting field has precedence over the Design Spec Nesting
field.
When the tear of an outer loop is recalculated in an inner loop, the actual
sequence generated may not strictly follow the loop-order preference
specified in the Design Spec Nesting and User Nesting fields.
Variable Weight 1 Tear variable weighting factor for tearing algorithm
If Variable Weight is a large number, the tearing algorithm minimizes the
number of torn variables.
Loop Weight 1 Loop weighting factor for tearing algorithm
If Loop Weight is a large number, the tearing algorithm minimizes the
number of loops torn.
Tear Fortran Write
Variables
not checked Whether Fortran block variables can be torn when Fortran blocks appear
in feedback loops
See Chapter 19, Fortran, in the section,Converging Loops Introduced by
Fortran Variables for more information and an example
Check Sequence checked Whether ASPEN PLUS checks a user-specified sequence to ensure that
all loops are torn
Speci fyi ng Convergence Method Parameters
You can specify addit ional par amet er s for each numer ical met hod. Select t he
appr opr iat e t ab for t he conver gence met hod. See Conver gence Met hods, t his
chapt er , for infor mat ion on t he numer ical met hods.
ASPEN PLUS User Guide 17-7
Ver sion 10
Chapter 17
To specify t he addit ional par amet er s:
1. Fr om t he Dat a menu, point t o Conver gence, t hen Conv Opt ions.
2. In t he left pane of t he Dat a Br owser window, select t he Met hods for m.
3. Select t he appr opr iat e sheet for t he conver gence met hod.
4. Specify t he par amet er s for t hat met hod.
Speci fyi ng Tear Streams
Use t he Tear Specificat ions sheet t o ident ify t ear st r eams t o be conver ged by
syst em-gener at ed conver gence blocks. If you specify an incomplet e t ear set for your
flowsheet , ASPEN PLUS aut omat ically chooses t he r emaining set of st r eams. If
you specify a redundant t ear set (t oo many t ear st reams), ASPEN PLUS may
ignore some t ears or find an inefficient sequence.
To specify a t ear st r eam:
1. Fr om t he Dat a menu, point t o Conver gence, t hen Tear .
2. In t he St r eam field, use List and select a st r eam ID.
The st r eam must be in a r ecycle loop in t he simulat ion flowsheet .
Note When a For t r an block is in a r ecycle loop, you can t ear var iables
designat ed as Wr it e Var iables on t he For t r an Sequence sheet .
3. Specify any of t he r emaining opt ional fields, as you choose.
The following par amet er s ar e available on t he Tear Specificat ions sheet :
Field Default To
Tolerance 0.001 Specify Tear convergence tolerance
A tear stream is converged when the following is true for all stream
variables:
− ≤

≤ tol
X X
X
tol
calculated assumed
assumed
continued
17-8 ASPEN PLUS User Guide
Ver sion 10
Convergence
Tear Specifications continued
Trace Tolerance/100 Specify the trace component threshold
ASPEN PLUS bypasses this convergence test for components that have
a mole fraction less than the Trace threshold.
Component
Group
All components Identify the Component group ID for components to be converged in tear
streams
Component groups are defined on the Components Comp-Group form
(see Chapter 6). Use a component group when you know that some
components have zero or constant flow rates. A Component Group may
cause convergence problems if the unconverged components have
significant flow.
Component group specifications are intended primarily for use with the
matrix convergence methods (Broyden, Newton, and SQP) to reduce the
matrix size and the number of numerical derivative perturbations.
State Pressure & Enthalpy Select the State variables to be converged
You can select a State option other than the default (Pressure and
enthalpy) when pressure is known to be constant or enthalpy is not
calculated (mass-balance-only simulations).
State specifications are intended primarily for use with the matrix
convergence methods (Broyden, Newton, and SQP) to reduce the matrix
size and the number of numerical derivative perturbations.
Ini ti al Esti mates for Tear Streams
You can use t he St r eam sheet s t o pr ovide an init ial est imat e for t he t ear st r eam.
An init ial est imat e gener ally aids r ecycle conver gence, and is somet imes necessar y,
especially for r ecycle loops involving dist illat ion blocks. For mor e infor mat ion on
specifying st r eams see Chapter 9.
Speci fyi ng User-Defi ned Convergence
Blocks
Use t he Conver gence sheet s t o specify conver gence met hod, t oler ance, and
conver gence var iables for user -defined conver gence blocks. Syst em-gener at ed
conver gence blocks gener at ed by ASPEN PLUS do not use t hese specificat ions.
ASPEN PLUS User Guide 17-9
Ver sion 10
Chapter 17
To define a conver gence block:
1. Fr om t he Dat a menu, point t o Conver gence, t hen Conver gence.
2. In t he Conver gence Object Manager click New.
3. In t he Cr eat e New ID dialog box, ent er an ID or accept t he default name.
4. In t he Cr eat e New ID dialog box, select t he t ype of conver gence block you want
t o cr eat e.
Use this method To converge
BROYDEN or
NEWTON
Tear streams; two or more design specifications; or tear streams and design specifications
simultaneously. Use when the recycle loops and/or design specifications are highly interrelated.
Use Newton when Broyden is unable to converge.
COMPLEX Optimization with inequality constraints
DIRECT Tear streams by simple direct substitution. Convergence may be slow, but sure.
SECANT Single design specifications. Recommended for design specification convergence blocks.
SQP Sequential quadratic programming. Optimization with any combination of tear streams, equality
constraints, and inequality constraints.
WEGSTEIN Tear streams. You can apply Wegstein to any number of streams simultaneously.
Recommended tear stream convergence method.
For mor e infor mat ion on t he numer ical met hods, see Conver gence Met hods,
t his chapt er .
5. Click t he Tear St r eams, Design Specificat ions, For t r an Tear s or Opt imizat ion
t ab t o select t he element s t hat you want t he conver gence block t o solve.
6. To specify opt ional par amet er s, click t he Par amet er s sheet .
17-10 ASPEN PLUS User Guide
Ver sion 10
Convergence
Convergence Methods
This section descr ibes t he conver gence met hods available in ASPEN PLUS.
The par amet er s for each met hod can be found on t he Conver gence ConvOpt ions
Met hods for m and on t he for m for t he Conver gence block.
WEGSTEIN Method
The classical bounded Wegst ein met hod is usually t he quickest and most r eliable
met hod for t ear st r eam conver gence. It is an ext r apolat ion of Dir ect subst it ut ion
it er at ion. Int er act ions bet ween var iables ar e ignor ed; t her efor e, it does not wor k
well when var iables ar e st r ongly coupled.
Wegst ein met hod can only be used for Tear st r eams. It is t he default met hod for
ASPEN PLUS t ear st r eam conver gence. Apply it t o any number of st r eams
simult aneously. You can cont r ol t he Wegst ein bounds and t he fr equency of
acceler at ion.
You can cont r ol t he Wegst ein met hod by specifying:
Field Default To specify the
Maximum Flowsheet
Evaluations
30 Maximum number of flowsheet evaluations
Wait 1 Number of direct substitution iterations before the first acceleration
iteration
Consecutive Direct
Substitution Steps
0 Number of direct substitution iterations between acceleration
iterations
Consecutive Acceleration
Steps
1 Number of consecutive acceleration iterations
Lower Bound -5 Minimum value for the Wegstein acceleration parameter (q)
Upper Bound 0 Maximum value for the Wegstein acceleration parameter (q)
ASPEN PLUS User Guide 17-11
Ver sion 10
Chapter 17
Wegstei n Accelerati on Parameter
You can cont r ol t he Wegst ein met hod by specifying upper and lower limit s for :
• Acceler at ion par amet er q (Upper Bound and Lower Bound)
• Number of dir ect subst it ut ion it er at ions befor e t he fir st acceler at ion (Wait )
• Number of dir ect subst it ut ion it er at ions bet ween acceler at ion it er at ions
(Consecut ive Dir ect Subst it ut ion St eps)
• Number of consecut ive acceler at ion it er at ions (Consecut ive Acceler at ion
St eps).
In t he bounded Wegst ein met hod, t he acceler at ion par amet er q is calculat ed for
each t ear st r eam var iable as follows:
q
s
s
·
−1
s
G X G X
X X
k k
k k
·
− −


( ) ( ) 1
1
Wher e:
X = Est imat e of t he t ear st r eam var iable
G(X) = Result ing calculat ed value of t he var iable
k = It er at ion number
The new est imat e calculat ed by Wegst ein is:
X qX q G X
X q G X X
k k k
k k k
+
· + −
· + − −
1
1
1
( ) ( )
( )( ( ) )
The following shows t he effect of q on conver gence:
q Convergence
q < 0 Acceleration
q = 0 Direct substitution
0 < q < 1 Damping
Because oscillat ion or diver gence can occur if q is unbounded, limit s ar e set on q.
The default lower and upper bounds on q ar e -5 and 0, r espect ively. For most
flowsheet s, t hese limit s wor k well and do not need t o be changed.
17-12 ASPEN PLUS User Guide
Ver sion 10
Convergence
Nor mally, you should use an Upper Bound of t he Wegst ein acceler at ion
par amet er of 0. If it er at ions move t he var iables slowly t owar d conver gence,
smaller values of t he lower bound of t he Wegst ein acceler at ion par amet er
(per haps -25 or -50) may give bet t er r esult s. If oscillat ion occur s wit h dir ect
subst it ut ion, values of t he lower and upper bounds bet ween 0 and 1 may help.
DIRECT Method
For dir ect subst it ut ion, t he new value of t he t ear st r eam var iable is t he value
r esult ing fr om t he pr evious flowsheet calculat ion pass:
X G X
k k +
·
1
( )
Wher e:
X = Est imat e of t ear st r eam var iable
G(X) = Result ing calculat ed value of t he var iable
k = It er at ion number
Wit h dir ect subst it ut ion, conver gence is slow but sur e. It is available for t hose
r ar e cases wher e ot her met hods may be unst able. Dir ect subst it ut ion can also
make it easy t o ident ify conver gence pr oblems, such as component build-up in t he
syst em. Dir ect subst it ut ion is equivalent t o Wegst ein wit h lower bound=upper
bound=0.
Secant Method
Secant is t he secant linear appr oximat ion met hod, wit h higher or der
enhancement s. You can select a br acket ing/int er val halving opt ion. Select t his
opt ion whenever t he funct ion is discont inuous, non-monot onic, or flat over a r egion.
Br acket ing will eliminat e t he flat r egion and swit ch back t o Secant met hod if
possible.
You can use Secant for conver ging single design specificat ions. Secant is t he
default met hod for design specificat ion conver gence, and is r ecommended for
user -gener at ed conver gence blocks.
ASPEN PLUS User Guide 17-13
Ver sion 10
Chapter 17
You can cont r ol t he Secant met hod by specifying:
Field Default To specify
Maximum Flowsheet
Evaluations
30 Maximum number of flowsheet evaluations
Step Size 0.01 Initial step size, as a fraction of range, for the design specification
manipulated variable
Maximum Step Size 1 Maximum step size, as a fraction of range, for the design specification
manipulated variable
X Tolerance 1e-8 Alternative tolerance on the manipulated variable
Iteration stops when the change in the scaled manipulated variable is less
than X Tolerance.
X Final on Error Last value Which value of manipulated variable to use as the final value when the
convergence block encounters an error
Options are Last value, Initial value, Minimum value of function, Lower
bound, and Upper bound.
Bracket No If the Secant algorithm should switch to a Bracketing algorithm.
Bracketing attempts to find a variable range where the design specification
function changes sign and performs interval halving when Secant is not
making progress.
When Bracket is specified as No, then Bracketing is not used. Since
bracketing may add extra iterations, in some cases, particularly with a
nested secant loop, you might want to specify Bracket as No.
When Bracketing is specified as Yes, Bracketing is tried if the function is
not changing. The Bracket = Yes option is useful for functions that are flat
over a portion of the variable range.
When Bracket is specified as Check Bounds, Bracketing is tried if the
function is not changing or if the Secant algorithm has moved to a variable
bound. The Bracket = Check Bounds option is useful for functions that are
flat over a portion of the variable range. It can also be useful for non-
monotonic functions. This option ensures that if the Secant algorithm
becomes stuck at a variable bound, the other variable bound will also be
tried.
Find Minimum Function
Value if Bracketing Fails to
Detect a Sign Change.
Not checked Find the minimum function value if bracketing fails to detect a sign change.
17-14 ASPEN PLUS User Guide
Ver sion 10
Convergence
BROYDEN Method
The Br oyden met hod is a modificat ion of Br oyden’s quasi-Newt on met hod. The
Br oyden met hod is similar t o t he Newt on met hod, but it uses appr oximat e
linear izat ion. This appr oximat ion makes Br oyden fast er , but occasionally not as
r eliable, as t he Newt on met hod.
Use Br oyden t o conver ge t ear st r eams, t wo or mor e design specificat ions, or t ear
st r eams and design specificat ions simult aneously. Br oyden is useful for mult iple
t ear st r eams and/or design specificat ions, t ear var iables t hat ar e highly
int er dependent , or r ecycle loops and design specificat ions so int er r elat ed t hat
nest ing is impr act ical. When conver ging bot h t ear st r eams and design
specificat ions, you can specify t hat t ear st r eams be conver ged or par t ially
conver ged fir st . The simult aneous conver gence of bot h t ear st r eams and design
specificat ions t hen follows.
You can cont r ol t he Br oyden met hod by specifying:
Field Default To specify
Maximum Flowsheet Evaluations 30 Maximum number of flowsheet evaluations
X Tolerance 0.001 Alternative tolerance on the manipulated variables
The iteration stops when the change in the scaled manipulated
variable is less than X Tolerance
Wait 2 Number of direct substitution iterations before the first acceleration
iteration
Tear Tolerance (on Advanced
Parameters dialog box)
Tear tolerance. Used if initializing tears by converging tears (to
specified tolerance) before design specifications are included
Tear Tolerance Ratio (on Advanced
Parameters dialog box)
Tear tolerance ratio. Used if initializing tears by converging tears (to
a tolerance relative to the tear tolerance) before design
specifications are included
Maximum Iterations (on Advanced
Parameters dialog box)
Maximum number of flowsheet iterations to solve tears before
design specifications are included
Lower Bound (on Advanced
Parameters dialog box)
-5 Minimum value for the Wegstein acceleration parameter (q)
Upper Bound (on Advanced
Parameters dialog box)
0 Maximum value for the Wegstein acceleration parameter (q)
ASPEN PLUS User Guide 17-15
Ver sion 10
Chapter 17
NEWTON Method
NEWTON is an implement at ion of t he modified Newt on met hod for simult aneous
nonlinear equat ions. Der ivat ives ar e calculat ed only when t he r at e of conver gence
is not sat isfact or y. The implement at ion allows bounds on t he var iables, and
includes a line sear ch for impr oved st abilit y. NEWTON is useful when t he r ecycle
loops and/or design specificat ions ar e highly int er r elat ed, but conver gence is not
achieved using t he Br oyden met hod. Numer ical der ivat ives ar e calculat ed
fr equent ly. Use NEWTON for t ear st r eams only when t he number of component s is
small or when conver gence cannot be achieved by t he ot her met hods. When
conver ging bot h t ear st r eams and design specificat ions, you can specify t hat t ear
st r eams be conver ged or par t ially conver ged fir st . The simult aneous conver gence of
bot h t ear st r eams and design specificat ions t hen follows.
When you use t he Newt on or Br oyden met hods t o conver ge design specificat ions,
and one or mor e manipulat ed var iables have r eached t heir lower or upper limit s,
a solut ion is found t hat minimizes t he sum of squar es of design specificat ion and
t ear st r eam er r or s, divided by t heir t oler ances. It er at ions st op when t he r oot
mean squar e of t he changes in t he scaled manipulat ed var iables is less t han
X t oler ance. ASPEN PLUS scales each manipulat ed var iable, dividing it by t he
absolut e value of t he lower or upper limit , whichever is lar ger .
You can cont r ol t he Newt on met hod by specifying:
Field Default To specify
Maximum Newton Iterations 30 Maximum number of Newton iterations
Maximum Flowsheet
Evaluations
9999 Maximum number of flowsheet evaluations
Wait 2 Number of direct substitution iterations before the first acceleration iteration
X Tolerance 0.0001 Alternative tolerance on the manipulated variables
The iteration stops when the change in the scaled manipulated variable is
less than X Tolerance
Reduction Factor 0.2 Reduction factor which determines the number of Newton iterations used
before calculating a new Jacobian (derivative) matrix
With this option, the Jacobian is reused as long as it continues to decrease
the error each iteration by the Reduction Factor
Iterations to Reuse
Jacobian
Number of iterations to reuse the Jacobian (derivative) matrix
With this option, the Jacobian is reused a set number of times
The default is to base the reuse of the Jacobian on the Reduction Factor
Tear Tolerance (on
Advanced Parameters
dialog box)
Tear tolerance. Used if initializing tears by converging tears (to specified
tolerance) before design specifications are included
continued
17-16 ASPEN PLUS User Guide
Ver sion 10
Convergence
Newton Specifications continued
Tear Tolerance Ratio (on
Advanced Parameters
dialog box)
Tear tolerance ratio. Used if initializing tears by converging tears (to a
tolerance relative to the tear tolerance) before design specifications are
included
Maximum Iterations (on
Advanced Parameters
dialog box)
Maximum number of flowsheet iterations to solve tears before design
specifications are included
Lower Bound (on Advanced
Parameters dialog box)
-5 Minimum value for the Wegstein acceleration parameter (q)
Upper Bound (on Advanced
Parameters dialog box)
0 Maximum value for the Wegstein acceleration parameter (q)
COMPLEX Method
You can use t he Complex met hod t o conver ge opt imizat ion pr oblems wit h bounds
on t he manipulat ed var iables and inequalit y const r aint s. COMPLEX is a dir ect
sear ch met hod; it does not r equir e numer ical der ivat ives. It may be useful for
simple pr oblems wit hout r ecycle loops or equalit y const r aint s (design
specificat ions).
SQP Method
You can use t he st at e-of-t he-ar t sequent ial quadr at ic pr ogr amming (SQP) met hod
for flowsheet opt imizat ion for simult aneous conver gence of opt imizat ion pr oblems
wit h const r aint s (equalit y or inequalit y) and/or t ear st r eams. The algor it hm
gener ally follows an infeasible pat h (const r aint s and t ear st r eams ar e conver ged
simult aneously wit h t he opt imizat ion pr oblem). But you can adjust it t o follow a
feasible pat h (conver ging t he t ear st r eams at each it er at ion of t he opt imizat ion).
SQP is used for syst em-gener at ed opt imizat ion conver gence blocks. SQP is
r ecommended for user -gener at ed conver gence blocks.
SQP-Biegler is an SQP implement at ion developed by Pr ofessor L. Biegler of
Car negie-Mellon Univer sit y and his st udent s.
ASPEN PLUS User Guide 17-17
Ver sion 10
Chapter 17
You can cont r ol t he SQP met hod by specifying:
Field Default To specify
Maximum Optimization Iterations 30 Maximum number of SQP optimization iterations
Maximum Flowsheet Evaluations 9999 Maximum number of flowsheet evaluations
Each perturbation step for numerical derivatives is counted as
one evaluation.
Additional Iterations when Constraints
are not Satisfied
2 Number of additional iterations when constraints are not
satisfied after the convergence test is satisfied.
Iterations to Converge Tears for Each
Optimization Iteration
3 Number of iterations to take toward converging tears at each
iteration of the optimization
Iterations to Enforce Maximum Step
Size
3 Number of iterations to enforce maximum step size on the
manipulated variables
Tolerance 0.001 Optimization convergence tolerance
Wait 1 Number of direct substitution iterations before the first
acceleration iteration
Lower Bound -5 Minimum value for the Wegstein acceleration parameter (q)
Upper Bound 0 Maximum value for the Wegstein acceleration parameter (q)
SQP Wegstei n Accelerati on Parameters
When t he SQP met hod is used t o conver ge t ear s and opt imizat ion pr oblems
simult aneously, t he algor it hm is a hybr id of an infeasible pat h met hod (wher e
t he t ear s ar e not conver ged at each it er at ion but ar e conver ged at t he opt imum)
and a feasible pat h met hod (wher e t he t ear s ar e conver ged at each it er at ion of
t he opt imizat ion). You may cont r ol t he degr ee t o which t he t ear s ar e conver ged
by specifying t he number of it er at ions t o t ake t owar d conver ging t he t ear s
(It er at ions To Conver ge Tear s Each Opt imizat ion It er at ion) and upper and lower
limit s for t he Wegst ein acceler at ion par amet er for t he Wegst ein it er at ions
(Upper Bound, Lower Bound).
Speci fyi ng Convergence Order
You can specify t he calculat ion or der of conver gence blocks you define if you use
mor e t han one user -defined conver gence block. Specify t he conver gence or der on
t he ConvOr der Specificat ion or Sequence Specificat ions sheet .
17-18 ASPEN PLUS User Guide
Ver sion 10
Convergence
To define a conver gence or der :
1. Fr om t he Dat a menu, point t o Conver gence, t hen Conv Or der .
2. Select a block fr om t he Available Blocks list . Use t he ar r ow t o move t he block
t hat you want conver ged fir st t o t he t op of t he Conver gence Or der list .
3. Select any ot her blocks t hat you want in t he or der and move t hem t o t he
Conver gence Or der list . You can use t he up and down ar r ows t o r ear r ange t he
or der wit hin t he list . The fir st conver gence block is conver ged fir st and nest ed
most deeply.
Speci fyi ng the Calculati on Sequence
You can define t he calculat ion or der for all or par t of t he flowsheet . You supply an
ID for each sequence.
To define a sequence:
1. Fr om t he Dat a menu, point t o Conver gence, t hen Sequence.
2. In t he Object Manager click t he New but t on.
3. In t he Cr eat e New ID dialog box, ent er an ID or accept t he default ID and click
OK.
4. Specify t he calculat ion sequence on t he Specificat ions sheet . On each r ow of t he
sheet , you can ent er one of t he following:
• The beginning of a loop
• The end of a loop
• A block ID
• A sequence ID for par t of a flowsheet
For t he beginning and end of a loop, specify Begin or Ret ur n To in t he
Loop-Ret ur n field. Specify t he block t ype in t he Block Type field. The following
blocks begin loops:
• Conver gence
• Sensit ivit y
• Dat a Fit
For t r an blocks can int r oduce loops only for t he special case of loop cont r ol
For t r an blocks.
ASPEN PLUS User Guide 17-19
Ver sion 10
Chapter 17
Specify t he block t ype and block ID for t he following block t ypes:
• Unit oper at ion
• Equipment
• Ut ilit y
• Tr ansfer
• For t r an
• Balance
• Pr es-Relief
For economic calculat ions, specify Economic for block t ype. Ther e is no block ID
for economic calculat ions.
Wit hin a sequence you can inser t a subset of t he flowsheet t hat alr eady has an
ID and a defined sequence. For lar ge flowsheet s it is useful t o build up t he
sequence specificat ion in t his manner . Specify Sequence in t he Block Type field.
Specify t he sequence ID for t he subset in t he Block ID field.
ASPEN PLUS execut es t he sequences exact ly as you ent er t hem, wit h t hese
except ions:
If you ASPEN PLUS
Check the Check Sequence field on the
ConvOptions Defaults Sequencing sheet
Checks whether all loops in a sequence are torn. If a loop is not torn,
ASPEN PLUS displays an error message
Specify Execute Before or Execute After in a
Fortran block
Inserts the Fortran block into your sequence
Specify a Design-Spec Automatically generates convergence blocks for design specifications and
inserts them into your sequence
Usi ng Ini ti al Guesses
For many simulat ions wit h r ecycle st r eams, init ial guesses for t he t ear st r eams
will help conver gence. This is especially t r ue for r ecycle syst ems wit h closed loops
or r ecir culat ing solvent loops. You can oft en pr ovide a r easonable init ial guess fr om
your knowledge of t he pr ocess or t hr ough a simple mass-balance calculat ion.
The sequence is displayed in t he left pane of t he Cont r ol Panel. If t he left pane of
t he Cont r ol Panel is empt y, select St ep fr om t he Run menu.
Ent er init ial composit ions and flow r at es for t he t ear st r eams on St r eams
Specificat ion sheet s, and r un t he simulat ion. Or select your own t ear st r eams
using t he Tear sheet , and pr ovide init ial est imat es for t hem.
17-20 ASPEN PLUS User Guide
Ver sion 10
Convergence
Flowsheet Sequenci ng
The t earing and sequencing of a flowsheet is complex and can require user input .
The following informat ion on int eract ing wit h t he ASPEN PLUS sequencing
algor it hm is int ended for advanced user s. It is r ecommended t hat ot her user s
accept t he default sequencing.
ASPEN PLUS init ially t ear s and sequences flowsheet s in t his sequence:
1. The infor mat ion flow (incidence mat r ix) of unit oper at ion blocks, For t r an
blocks, design specificat ions, const r aint s, opt imizat ions, and cost blocks is
collect ed.
2. Sequences you specify ar e checked for possible missing t ear s and ar e used t o
gener at e a r educed incidence mat r ix. In t he r educed incidence mat r ix,
subsequences you specify ar e collapsed and t r eat ed as a single block.
3. The r educed incidence mat r ix is par t it ioned int o independent subsyst ems
t hat can be solved sequent ially.
4. Tear st r eams or For t r an block t ear var iables ar e det er mined for each
subsyst em, t aking user -specified Tear , Tear Var iable, and Conver gence
specificat ions int o consider at ion. The aut omat ic sequencing algor it hm in
ASPEN PLUS select s t ear st r eams by minimizing a weight ed combinat ion of
t he number of:
• Tear var iables
• Times loops ar e t or n

5. An init ial sequence is det er mined as par t of t he t ear ing. For each subsyst em,
Conver gence blocks ar e cr eat ed for design specificat ions, t ear st r eams, and
t ear var iables t hat ar e not conver ged by user -specified conver gence blocks.
Specifying Design Spec Nest ing as Inside on t he Conver gence ConvOpt ions
Default s Sequencing sheet gener at es one t ear conver gence block for all t ear
st r eams and t ear var iables, and gener at es an individual design specificat ion
conver gence block for each design specificat ion. See Specifying Sequencing
Par amet er s, t his chapt er , for mor e infor mat ion.
ASPEN PLUS User Guide 17-21
Ver sion 10
Chapter 17
You can affect t he aut omat ic sequencing algor it hm by:
• Adjust ing t he Var iable Weight and Loop Weight par amet er s on t he
Conver gence ConvOpt ions Default s Sequencing sheet .
• Specifying init ial est imat es for possible t ear st r eams on t he St r eams
for ms. The specificat ions for non-feed st r eams ar e used as init ial guesses
if possible. St r eams wit h dat a ar e weight ed in t he sequencing algor it hm,
so t hey ar e mor e likely t o be select ed as t ear st r eams.
• Specifying t ear st r eams dir ect ly, using t he Tear Specificat ion sheet . You
should be car eful not t o specify mor e t ear st r eams t han r equir ed for
conver gence. You can under specify t he number of t ear st r eams, and
ASPEN PLUS will det er mine t he addit ional t ear st r eams needed.
Obtai ni ng Fi nal Convergence Sequence
To obt ain t he final conver gence sequence:
1. All conver gence blocks ar e or der ed as t hey appear on t he ConvOr der
Specificat ion for m and t he cur r ent set t ing of User nest ing on t he
ConvOpt ions Default s Sequencing sheet . Blocks not ment ioned on t he
ConvOr der Specificat ion for m ar e or der ed accor ding t o t he set t ing of Design
Spec Nest ing on t he ConvOpt ions Default s Sequencing sheet and t he span of
conver gence blocks in t he init ial sequence.
2. ASPEN PLUS obt ains t he final conver gence sequence by r epeat edly r emoving
t ear s and/or design specificat ions fr om t he out er most conver gence block and
par t it ioning t he r educed flowsheet .
3. For Design specificat ion nest ing as Inside or Inside simult aneous on t he
Conver gence ConvOpt ions Default s Sequencing sheet , you can define user -
specified conver gence blocks for design specificat ions, and t hey will be
inser t ed aut omat ically int o t he sequence.
Addi ng Speci al Opti ons to the Sequence
At t he end of t he final conver gence sequence, special opt ions ar e added:
1. Blocks wit h Execut e opt ions ar e inser t ed int o t he sequence.
2. Sensit ivit y, Balance, and Dat a Fit blocks not alr eady in t he sequence ar e
inser t ed.
17-22 ASPEN PLUS User Guide
Ver sion 10
Convergence
Because a design specificat ion loop usually has a small span, t he sequencing
algor it hm does not nest t hem (for example, a t ear loop out side and many
independent design specificat ion loops inside). Since t he algor it hm does not t ake
numer ical values int o account , it somet imes places design specificat ion loops
inside t ear loops when t hey would per for m bet t er out side. Specifying Design Spec
Nest ing as Out side on t he Conver gence ConvOpt ions Default s Sequencing sheet
would alt er t he sequence but t his oft en leads t o deeply nest ed it er at ion loops for
lar ge flowsheet s.
Vi ewi ng the Sequence
To view t he sequence along wit h t he t ear st r eams and t he conver gence blocks
det er mined by ASPEN PLUS:
® Fr om t he View menu, click Cont r ol Panel.
The sequence is displayed in t he left pane of t he Cont r ol Panel. If t he left
pane of t he Cont r ol Panel is empt y, select St ep fr om t he Run menu.
Sequencing Example
This example descr ibes st eps t o conver ge a simple flowsheet t hat does not
conver ge pr oper ly when aut omat ic sequencing is used. It illust r at es:
• Supplying init ial est imat es for r ecycle st r eams
• Alt er ing t he calculat ion sequence wit h Design spec nest ing
• Alt er ing t he calculat ion sequence wit h Conv Or der
• Adjust ing t oler ances t o account for nest ed loops
The flowsheet consist s of:
Blocks Type
TOPCOL, BOTCOL Interconnected columns
HEATER Pre-heater
COOLER Product cooler
ASPEN PLUS User Guide 17-23
Ver sion 10
Chapter 17
The mass flow of st r eam REFLUX, t he int er -r eflux st r eam fr om BOTCOL t o
TOPCOL, is manipulat ed t o meet a pur it y specificat ion of component THF in
st r eam PROD. PROD is a pr oduct st r eam fr om BOTCOL/COOLER, in design
specificat ion THF. PSPEC is t he conver gence block defined t o conver ge THF.
When dist illat ion columns appear in a r ecycle loop, it is oft en necessar y t o give
init ial est imat es for t he t ear st r eam. ASPEN PLUS makes t his easy. Simply
supply dat a for a column feed or ot her st r eam in t he loop on St r eams for ms, just
as you would for a feed st r eam, and ASPEN PLUS will pr efer ent ially select t he
st r eam as a t ear st r eam (your st r eam may not be select ed if anot her st r eam is a
bet t er choice by t he t ear ing cr it er ia).
Fr om init ial est imat es for t he t ear st r eam, t he ASPEN PLUS sequencing
algor it hm det er mines t he following comput at ion sequence:
HEATER
$OLVER01 TOPCOL
| PSPEC BOTCOL COOLER
| (RETURN PSPEC)
(RETURN $OLVER01)
$OLVER01 is defined t o conver ge st r eam REFLUX, t he int er -connect ing st r eam,
wit h init ial dat a pr ovided. However , wit h t his sequence t he PSPEC and
$OLVER01 conver gence blocks fail t o conver ge, because t he design specificat ion
is nest ed inside t he column r ecycle loop. The design specificat ion THF does not
conver ge, because t he pur it y specificat ion is det er mined pr imar ily by t he int er -
r eflux bet ween t he t wo columns (not t he t op pr oduct r at e of t he BOTCOL alone).
17-24 ASPEN PLUS User Guide
Ver sion 10
Convergence
The int er-reflux bet ween t he columns should be converged before evaluat ion of t he
design specificat ion. The design specificat ion should be nest ed out side t he column
recycle loop. You can alt er t he nest ing order of t he convergence loops by eit her:
• Specifying Design Spec Nest ing as Out side on t he Conver gence ConvOpt ions
Default s Sequencing sheet , or
• Specifying PSPEC on t he Conver gence ConvOr der Specificat ions sheet .
Eit her specificat ion would cause t he sequencing algor it hm t o det er mine t he
following comput at ion sequence, which conver ges:
HEATER
PSPEC
| $OLVER01 TOPCOL BOTCOL
| (RETURN $OLVER01
| COOLER
(RETURN PSPEC)
Bot h met hods of specifying t he nest ing or der ar e equivalent for t his simple
pr oblem. But using t he ConvOpt ions Default s Sequencing for m allows you t o
change t he comput at ion sequence select ively when dealing wit h lar ge flowsheet s.
In t his flowsheet t her e is no need for special t oler ance adjust ment s t o account for
t he nest ing of it er at ion loops. For some flowsheet s it is necessar y t o adjust
t oler ances so t he inner loops ar e calculat ed mor e accur at ely t han out er loops;
ot her wise t he out er loops would be over whelmed wit h er r or s fr om inner loops.
For t he sequence above, use t he following levels of calculat ion accur acy:
For these blocks Use this level of accuracy
HEATER, PSPEC Final
$OLVER01, COOLER Intermediate (higher)
TOPCOL, BOTCOL Highest
If t he Er r or /Toler ance for PSPEC seems t o go down t o 10 quickly and st ay t her e,
you should t ight en t oler ances for all t he blocks inside t he PSPEC loop or loosen
t he t oler ance for PSPEC. If you obser ve a similar pr oblem in $OLVER01, you
could t ight en t he t oler ances of TOPCOL and BOTCOL.
It is par t icular ly impor t ant t o ensur e t hat any nest ed design specificat ions have
sufficient ly t ight t oler ances, since t hese t oler ances ar e specified by t he user . If
pr oblems occur , or if t he design specificat ion is nest ed deeply, a t ight er t oler ance
may be necessar y.
ASPEN PLUS User Guide 17-25
Ver sion 10
Chapter 17
Checki ng Convergence Results
Aft er your simulat ion has complet ed or while it is paused, you can view
conver gence block r esult s t o check t he st at us or diagnose conver gence pr oblems.
1. If your simulat ion is paused, fr om t he Run menu, click Load Result s.
2. On t he Dat a menu, point t o Conver gence, t hen Conver gence.
3. In t he Convergence Object Manager, select t he convergence block and click Edit .
For syst em-generat ed convergence blocks, (names beginning wit h $OLVER), t he
result s sheet s are displayed. For user-defined convergence blocks, select Result s
on t he left pane of t he Dat a Browser window t o display t he result s sheet s.
4. Choose t he appr opr iat e sheet :
This sheet Contains the information
Summary Final convergence status, variable value, and Err/Tol for each variable converged by the
block
Tear History Table of maximum Err/Tol versus iteration number. Variable with maximum error at each
iteration. Plots of Err/Tol versus iteration number can be generated.
Spec History Table of manipulated variable values and design specification error versus iteration
number. You can generate plots of design specification error versus iteration number, or
design specification error versus manipulated variable value.
Use t he Tear Hist or y and Spec Hist or y sheet s and t he Diagnosing Tear
St r eam Conver gence and Diagnosing Design-Spec Conver gence t ables, t o help
you diagnose and cor r ect t ear st r eam and design specificat ion conver gence
pr oblems. It is helpful t o gener at e a plot of Er r /Tol ver sus it er at ion number .
Incr easing diagnost ics can also help wit h diagnosing pr oblems. See
Conver gence Diagnost ics, t his chapt er , for mor e infor mat ion.
Control Panel Messages
The Cont r ol Panel displays conver gence diagnost ics for each conver gence block.
Each t ime t he conver gence block is execut ed in a r ecycle conver gence loop,
messages appear wit h t he following for mat :
> Loop CV Method: WEGSTEIN Iteration 9
Converging tear streams: 3
4 vars not converged, Max Err/Tol 0.18603E+02
17-26 ASPEN PLUS User Guide
Ver sion 10
Convergence
Each t ime a conver gence block for a design specificat ion is execut ed in a
conver gence loop, messages appear wit h t he following for mat :
>> Loop CV Method: SECANT Iteration 2
Converging specs: H2RATE
1 vars not converged, Max Err/Tol 0.36525E+03
Wher e:
CV = Conver gence block ID
Max Er r /Tol = Maximum er r or /t oler ance for t he unconver ged var iables
> = Symbol indicat ing nest ing level of t he conver gence loop
> Out side loop
>> Loop nest ed one deep
>>> Loop nest ed t wo deep
and so on
Conver gence is achieved when t he value of Max Er r /Tol becomes less t han 1.0.
Convergence Di agnosti cs
You can modify t he diagnost ic level for conver gence globally on t he Set up
Specificat ions Diagnost ics sheet . For mor e det ails about how t o change t he
diagnost ics level, see Chapt er 5.
Use t he Conver gence slider s t o modify t he diagnost ic level for conver gence block
infor mat ion in eit her t he cont r ol panel and in t he hist or y file. You can also
specify t he diagnost ic level for a single conver gence block using t he Diagnost ics
but t on on t he Input Par amet er s sheet for any conver gence block.
The default diagnost ic level wit hin ASPEN PLUS is 4. At a Conver gence
Diagnost ics Level of 4, a message is cr eat ed in t he Cont r ol Panel ever y t ime t he
conver gence block execut es. This message cont ains t he following infor mat ion:
• Conver gence block
• Conver gence met hod
• It er at ion number
• What t he conver gence is t r ying t o conver ge
• Number of unconver ged var iables
• Maximum er r or /t oler ance for t hat it er at ion of t he conver gence block
Messages in t he hist or y file ar e similar , but not ident ical.
At a Conver gence Diagnost ics Level of 5, ASPEN PLUS cr eat es a t able of
conver gence infor mat ion in t he Cont r ol Panel for all unconver ged var iables.
ASPEN PLUS User Guide 17-27
Ver sion 10
Chapter 17
For example:
> Loop C-1 Method: BROYDEN Iteration 1
Converging tear streams: 4
Converging specs: H2RATE
NEW X G(X) X ERR/TOL
TOTAL MOLEFLOW (1) 0.135448E-01 0.135448E-01 0.000000E+00 10000.0
N2 MOLEFLOW (2) 0.188997E-03 0.188997E-03 0.000000E+00 10000.0
C1 MOLEFLOW (2) 0.755987E-03 0.755987E-03 0.000000E+00 10000.0
BZ MOLEFLOW (2) 0.314995E-03 0.314995E-03 0.000000E+00 10000.0
CH MOLEFLOW (2) 0.122848E-01 0.122848E-01 0.000000E+00 10000.0
PRESSURE (2) 0.217185E-01 0.217185E-01 0.100000E+36 0.100000E+07
MASS ENTHALPY (2)-0.137111E-01-0.137111E-01 0.100000E+36 0.100000E+07
TOTAL MOLEFL (3) 0.377994E-01 0.000000E+00 0.377994E-01 -375.000
8 vars not converged, Max Err/Tol 0.17679E+05
The value in par ent heses indicat es t he t ype of var iable:
Variable Type Description
1 Tear stream variable which is not updated by the convergence algorithm
2 Tear stream variable which is updated by the convergence method
3 Design specification manipulated variable. Updated by the algorithm
4 Fortran Tear Variable. Updated by the algorithm
New X is t he value for t he var iable for t he next it er at ion. X is t he value of t he
var iable for t he pr evious it er at ion. G(X) is t he calculat ed value for t he var iable at
t he end of t he pr evious it er at ion. When a var iable is conver ged, X and G(X)
should differ by less t han t he t oler ance. All values ar e in SI unit s.
Set t ing t he Conver gence Diagnost ics level t o 6 or higher does not change t he
amount of infor mat ion r epor t ed in t he Cont r ol Panel. However , it will affect t he
amount of infor mat ion r epor t ed in t he hist or y file, depending on t he conver gence
met hod in use.
Strategi es for Flowsheet Convergence
Oft en a flowsheet can be converged wit hout changing any convergence paramet ers.
Some general guidelines are:
• St ar t small. Make sur e t hat individual blocks and element s of a flowsheet
behave as expect ed, befor e slowly combining t hem int o a lar ger simulat ion. A
sensit ivit y block is useful for det er mining t he r esult s of ot her blocks under a
r ange of condit ions.
17-28 ASPEN PLUS User Guide
Ver sion 10
Convergence
• St ar t wit h t he simplest blocks possible. For example, conver ge t he flowsheet
wit h a simple Heat X befor e swit ching it t o a r igor ous Heat X.
• Give good init ial guesses. Make sur e t he flowsheet st ar t s conver ging fr om a
r easonable point . ASPEN PLUS gives t ear st r eams a default value of zer o,
which can cause pr oblems. If possible, select a t ear st r eam t hat r emains
r elat ively const ant .
• Check physical pr oper t ies. Make sur e t hey ar e calculat ed cor r ect ly in t he
ent ir e oper at ing r ange of t he simulat ion.
• Know how your flowsheet r esponds. Check t he behavior of blocks and design
specificat ions using sensit ivit y analysis. Look for discont inuit ies and flat
r egions t hat could cause conver gence difficult ies.
• Check for cor r ect ness, var iable accessing, spelling, and unit specificat ions.
When accessing r eal var iables, make sur e your var iable names do not begin
wit h I-N.
Tear Convergence Suggesti ons
This t able shows t he possible causes and solut ions of t ear st r eam conver gence
pr oblems.
Diagnosing Tear Stream Convergence
If plot of Err/Tol vs. Iteration
number shows
A possible cause is To correct the problem
Steady convergence — Increase Maxit above 30 on the Conv Options or
Convergence block Parameters sheet.
Steady but slow convergence Component build-up

Check outlet streams from recycle loop to confirm that all
components have a way to leave the system. If there is not,
the problem may not be feasible from an engineering point
of view. (That is, there may not be a steady state solution.)
Allow for larger acceleration steps. For Wegstein, set Lower
bound of the Wegstein acceleration parameter = -20 on the
ConvOptions Wegstein sheet, or on the Convergence block
Wegstein Input Parameters sheet. If this change speeds
convergence, try lower bound = -50.
Oscillating convergence — For Wegstein, set upper bound to .5 to dampen the
oscillations.
continued
ASPEN PLUS User Guide 17-29
Ver sion 10
Chapter 17
Diagnosing Tear Stream Convergence continued
Err/Tol down to a threshold
level, but no further
Nested loops, and the
convergence tolerance of the
inner loops is too loose
Do one of the following:
• Set a tighter tolerance for the blocks and convergence
blocks in the inner loop, using the Tolerance field for
these blocks. Block tolerance can be changed globally
on the Setup SimulationOptions Flash Convergence
sheet or locally on the block’s Flash Options sheet.
Convergence block tolerances can be changed
globally on the Conv Options sheet for that method or
locally on the convergence block’s Parameter sheet.
• Relax the tolerance for the outside loop.
• Converge the inside and outside loops simultaneously,
using the Broyden or Newton method. Use the Design
Spec Nesting field on the ConvOptions Defaults
Sequencing sheet.
Broyden or Newton failing to
converge
— Increase the value of Wait to 4 (on the Convergence
ConvOptions sheet or Convergence block Parameters
sheet).
If both tear streams and design-specs are specified in the
convergence block, solve only tear streams first by
specifying Tear Tolerance or Tear Tolerance Ratio. Click
the Advanced Parameters button on the Parameters sheet
of the convergence block.
Switch to the Wegstein method.
Some ot her gener al st r at egies for t ear st r eam conver gence ar e:
• Pr ovide a good init ial guess for t he Tear st r eam on t he St r eam for m. For mor e
infor mat ion on specifying st r eams, see Chapt er 9.
• Select a Tear st r eam t hat will not var y a gr eat deal. For example, t he out let
st r eam of a Heat er block is gener ally a bet t er choice for a t ear st r eam t han
t he out let st r eam fr om a React or block.
• Disconnect t he r ecycle st r eam t o get a good init ial est imat e and t o examine
t he sensit ivit y.
• Tr y t o simplify t he pr oblem. It may be possible t o do one or mor e of t he
following t o r educe t he complexit y of t he pr oblem:
• Add a Mixer block t o r educe t he number of t ear st r eams
• Replace a Heat X block wit h an MHeat X t o r educe t he number of t ear
st r eams
• Define and use a Component Gr oup t o r educe t he number of var iables
• Choose a Tear st r eam t hat has fewer component s pr esent
• Choose a Tear st r eam fr om a block t hat set s an out let t emper at ur e
17-30 ASPEN PLUS User Guide
Ver sion 10
Convergence
• Reinit ialize t he simulat ion. Tr y t o conver ge t he simulat ion using a Wegst ein
acceler at ion par amet er equal t o 0 (set t he upper bound and lower bound t o 0).
This is equivalent t o dir ect subst it ut ion. Look for a cont inuing buildup of one
or mor e component s as t he it er at ions pr oceed.
• Tr y using a differ ent conver gence met hod such as Br oyden or Newt on r at her
t han t he default Wegst ein met hod.
• Confir m t hat t he sequence for t he simulat ion (eit her ASPEN PLUS defined or
user defined) is r easonable. See Specifying t he Calculat ion Sequence, t his
chapt er .
Desi gn Speci fi cati on Convergence Suggesti ons
This t able shows t he possible causes and solut ions of Design Specificat ion
conver gence pr oblems.
Diagnosing Design Specification Convergence
If plot of Err/Tol vs. Iteration
number shows
A possible cause is To correct the problem
Steady convergence — Increase Maxit above 30 on the appropriate Conv Options or
Convergence block Parameters sheet.
Err/Tol not changing Spec function insensitive to
manipulated variable
Spec function flat over some
range of the manipulated
variable
1. Check if the formulation of the spec function is correct.
2. Check if the correct manipulated variable is being used.
3. Use Sensitivity study to determine the effect of the
manipulated variable on the spec function.
For the Secant method, select Bracket=Yes on the Conv
Options or Convergence block Parameters sheet, to use
interval-halving method.
Err/Tol down to a
threshold level, but no
further
Nested loops, and the
convergence tolerance of the
inner loops is too loose
Do one of the following:
• Set a tighter tolerance for the blocks and convergence
blocks in the inner loop, using the Tolerance field for
these blocks.
• Relax the tolerance for the outside loop.
• Converge the inside and outside loops simultaneously,
using the Broyden or Newton method. Use the Design
Spec Nesting field on the ConvOptions Defaults
Sequencing sheet.
Converged to variable
bound
Non-monotonic Spec function 1. For the Secant method, select Bracket=Check bounds on
the Conv Options or Convergence block Parameters sheet, to
use interval-halving method.
2. Use Sensitivity study to determine the effect of the
manipulated variable on the spec function. Adjust the bounds
on the manipulated variable, or choose a better initial guess.
ASPEN PLUS User Guide 17-31
Ver sion 10
Chapter 17
Some ot her gener al st r at egies for Design Specificat ion conver gence ar e:
• For mulat e specificat ions t o avoid discont inuit ies.
• For mulat e specificat ions t o r educe non-linear it y wit h r espect t o design
var iables. For example, set a specificat ion on t he log of a concent r at ion when
it is near zer o.
• Make sur e t he limit s ar e r easonable. Tr y t o avoid limit s spanning mor e t han
one or der of magnit ude.
• Confir m t he exist ence of a solut ion by r eplacing a Design specificat ion wit h a
Sensit ivit y block.
• Make sur e t he t oler ance is r easonable, especially when compar ed wit h t he
t oler ance of blocks inside t he Design specificat ion conver gence block.
For mor e infor mat ion on design specificat ions, see Chapt er 21.
Fortran Block Convergence Suggesti ons
Some ot her gener al st r at egies for For t r an Blocks conver gence ar e:
• Avoid it er at ive loops causing hidden mass balance pr oblems. The sequencing
algor it hm can det ect and conver ge For t r an t ear var iables, if t he For t r an block
is sequenced wit h Read and Wr it e var iables and if Tear For t r an Wr it e
Var iables is checked on t he ConvOpt ions Default s Sequencing sheet . The
For t r an t ear var iables ar e t hen solved along wit h t he t ear st r eams.
• Check t he cor r ect ness of t he For t r an st at ement s in t he For t r an block.
• Var iables beginning wit h t he let t er s I t hr ough N should be int eger var iables,
if t hey have not been declar ed ot her wise.
• Incr ease t he diagnost ics t o check t he value of var iables used in t he
calculat ions. Click t he Diagnost ics but t on on t he For t r an Sequencing sheet .
On t he Diagnost ics dialog box, r aise t he level for For t r an Defined Var iables t o
5 or 6. This will pr int out t he value of t he accessed var iables.
• Add wr it e st at ement s t o your For t r an block t o pr int out t he value of
int er mediat e var iables.
• If using Read and Wr it e var iables t o det er mine t he sequence, make sur e t hat
all t he var iables ar e list ed.
For mor e infor mat ion on For t r an Blocks, see Chapt er 19.
17-32 ASPEN PLUS User Guide
Ver sion 10
Convergence
Resolvi ng Sequence and Convergence Problems
Use t he following st r at egy t o r esolve sequence or conver gence pr oblems:
1. Run t he simulat ion using t he default sequence gener at ed by ASPEN PLUS.
2. Examine simulat ion r esult s, looking for skipped and unconver ged unit
oper at ion blocks. Check t he Cont r ol Panel and r esult s sheet s for blocks t hat
did not complet e nor mally, had er r or s, or had unexpect ed r esult s t hat might
affect r ecycle conver gence. See Checking Conver gence Result s, t his chapt er ,
for mor e infor mat ion.
Some common r easons for t hese pr oblems ar e:
Problem Action
Incorrect block specifications Correct them.
Feed conditions too far off Provide better estimates for tear streams and/or design variables.
Convergence specifications Try different specifications, different algorithm options, or increase the number of
iterations.
Algorithm options Change options
Not enough iterations Increase number of iterations
If you make any cor r ect ions, go t o st ep 9.
3. Check whet her t oler ance needs adjust ment . If t he maximum er r or /t ol for
conver gence blocks r educes t o ar ound 10 quickly, but fluct uat es aft er t hat ,
t oler ance adjust ment s may be necessar y. For mor e infor mat ion, see t he
Sequencing Example.
Anot her way t o cor r ect t oler ance pr oblems is t o conver ge mult iple design
specificat ions wit h a Br oyden or Newt on conver gence block.
4. If Wegst ein conver gence blocks conver ge slowly, t r y some Wegst ein
par amet er s, such as Wait =4, Consecut ive Dir ect Subst it ut ion St eps=4, Lower
Bound=-50. Pr oviding bet t er est imat es for t ear st r eams would also help.
5. If t ear st r eam conver gence blocks oscillat e, t r y using t he Dir ect met hod for
conver gence. If t he pr oblem per sist s, examine t he flowsheet t o det er mine if
ever y component has an out let . The oscillat ion of a t ear st r eam loop could also
be caused by t he non-conver gence of design specificat ion loops inside t he t ear
st r eam loop; check for t his next , if oscillat ion per sist s. If oscillat ion st ops, t r y
t he acceler at ion t echnique descr ibed in st ep 4.
ASPEN PLUS User Guide 17-33
Ver sion 10
Chapter 17
6. Examine t he Spec Summar y and check for non-conver ged design
specificat ions. Some common r easons for a design specificat ion t hat does not
conver ge ar e:
Design Specification Problem Action
Not reachable within bounds on variable Accept the solution or relax the bounds.
Not sensitive to manipulated variable Select a different manipulated variable to meet the design
specification or delete the design specification.
Insensitive to manipulated variable in a certain range Provide a better initial guess, refine the bounds, and/or
enable the Bracket option of the Secant convergence
method.
Not sensitive to the manipulated variable, because the
design specification loop is not nested properly
See Sequencing Example, this chapter. If it is necessary to alter
the calculation sequence, see step 7.
7. Alt er t he calculat ion sequence, if necessar y, using one of t he following
opt ions. (This st ep r equir es a good under st anding of t he pr ocess you ar e
simulat ing and is int ended for advanced user s only):
If you want to Specify
Make one or more design specification loops the
outermost loops
These loops on the ConvOrder Specifications sheet (See
Specifying Convergence Order, this chapter)
Alter the nesting of a small section of the flowsheet A partial sequence on the Sequence Specifications sheet
(see Specifying the Calculation Sequence, this chapter)
Use specific tear streams These streams on the Tear Specifications sheet (see
Specifying Tear Streams, this chapter)
Ther e ar e ot her opt ions on t he ConvOpt ions Default s Sequencing sheet t hat
also affect t he calculat ion sequence (see Conver gence Opt ions, t his chapt er ).
8. If all conver gence blocks ar e conver ged but t he over all mass balance is not in
balance, check For t r an blocks for possible er r or s. It is r ecommended t hat you
use Read and Wr it e Var iables t o sequence r egular For t r an blocks, and use
Execut e t o sequence init ializat ion For t r an blocks.
9. If t he flowsheet is modified, r er un t he simulat ion and go back t o st ep 2.
17-34 ASPEN PLUS User Guide
Ver sion 10
Convergence
Example of Err/Tol Going Down to a Threshold Value
Aft er about 8 r ecycle conver gence it er at ions, t he Er r /Tol value goes down t o a
t hr eshold value, but not lower . This r ecycle is nest ed out side of an inner design
specificat ion loop. Set a t ight er t oler ance for t he inner loop.

0
20
40
60
80
100
0 5 10 15 20 25 30
Iteration Number
E
r
r
/
T
o
l
ASPEN PLUS User Guide 17-35
Ver sion 10
Chapter 17
Example of Manipulated Variable Moving to a Bound
This design specificat ion funct ion is non-monot onic. Depending on t he init ial
value of t he manipulat ed var iable, t he conver gence algor it hm may move t he
manipulat ed var iable t o t he upper bound, even t hough a solut ion exist s wit hin
t he bounds. Specify Check Bounds in t he Br acket field on t he Conver gence
ConvOpt ions Met hods Secant sheet or Secant Input Par amet er s sheet . Ensur e
t hat t he secant algor it hm checks bot h bounds, t o t r y t o br acket t he solut ion.
-20
0
20
40
60
80
100
Manipulated Variable
E
r
r
/
T
o
l
Lower
Bound
Upper
Bound
Initial
Value
17-36 ASPEN PLUS User Guide
Ver sion 10
Convergence
Example of Err/Tol Value Not Changing
The Er r /Tol value does not change for a design specificat ion, wher e t he
t emper at ur e of a r eact or is being manipulat ed t o cont r ol t he conver sion in t he
r eact or . A sensit ivit y analysis shows t hat t he specificat ion funct ion (conver sion)
is flat over some r ange of t he manipulat ed var iable. Specify Yes in t he Br acket
field on t he Conver gence ConvOpt ions Met hods Secant sheet or Secant Input
Par amet er s sheet for t his design specificat ion pr oblem.
0
20
40
60
80
100
Temperature
E
r
r
/
T
o
l
Temp
Lower
Bound
Temp
Upper
Bound
Initial
Temp
References
Biegler , L.T. and J .E. Cut hr ell, "Impr oved Infeasible Pat h Opt imizat ion for
Sequent ial Modular Simulat or s, Par t II: The Opt imizat ion Algor it hm,"
Comput er s & Chemical Engineer ing 9, 3, p. 257 (1985).
Lang, Y-D and L.T. Biegler , "A Unified Algor it hm for Flowsheet Opt imizat ion,"
Comput er s and Chemical Engineer ing 11, 2, p. 143 (1987).
y y y y
ASPEN PLUS User Guide 18-1
Ver sion 10
Chapter 18
18 Accessing Flowsheet
Variables
You access or manipulat e flowsheet var iables when using t he following
capabilit ies:
• Design specificat ions
• For t r an blocks
• Opt imizat ion pr oblems
• Dat a-Fit pr oblems
• Sensit ivit y blocks
• Case st udy
This chapter descr ibes:
• Accessing flowsheet var iables
• Types of accessible flowsheet var iables
• Choosing input and par amet er var iables
• The layout (or st r uct ur e) of t he vect or var iable t ypes
• Examples of how t he accessed var iables ar e used in For t r an st at ement s
18-2 ASPEN PLUS User Guide
Ver sion 10
Accessing
Flowsheet
Variables
Accessi ng Flowsheet Vari ables
When you r un a simulat ion in ASPEN PLUS, you oft en need t o r ecor d or modify
t he value of quant it ies in t he simulat ion, such as t he t emper at ur e of a flash block
or t he mass flow of a st r eam. Refer ences t o flowsheet quant it ies ar e made by
“accessing” t hese var iables.
For example, t o st udy t he effect of a column r eflux r at io on t he mole fr act ion of a
component in t he dist illat e, t wo flowsheet quant it ies (var iables) would need t o be
accessed: t he r eflux r at io of t he column and t he mole fr act ion of t he component in
t he dist illat e. Sever al feat ur es in ASPEN PLUS r equir e you t o access var iables,
such as design specificat ions, For t r an blocks, opt imizat ion pr oblems, dat a-fit
pr oblems, and sensit ivit y blocks.
Most accessed var iables have a user -specified name associat ed. For example, you
could associat e t he name “PRES” wit h a var iable t hat point s t o t he pr essur e in a
Flash2 block. However , var iables t hat ar e t o be var ied by a design-spec, a
sensit ivit y block, or opt imizat ion do not have a name associat ed.
Ther e ar e t wo kinds of var iables in a simulat ion:
Type of Variable Information
Those which you enter You can manipulate directly any variables that you enter.
These variables may be either read or written.
Those calculated by ASPEN PLUS These variables should not be overwritten or varied directly,
as this would lead to inconsistent results.
These variables should only be read.
Accessed var iables can be eit her scalar or vect or . An example of a scalar var iable
is t he pr essur e for a specific st age in a RadFr ac block. The pr essur e pr ofile for a
column is an example of a vect or var iable. For mor e infor mat ion, see Types of
Accessed Flowsheet Var iables, t his chapt er .
It is impor t ant t o make sur e t he cor r ect var iable is accessed. Look at t he pr ompt
at t he bot t om of t he for m when you select a var iable fr om a dr op-down list .
For example, when you select t he block var iable for a Flash2 or a Heat er called
PDROP, t he pr ompt t ells you t hat t his is t he pr essur e dr op for t he heat ing or
cooling cur ve (not t he pr essur e dr op for t he block). When you select t he var iable
PRES, t he pr ompt t ells you t hat t his var iable is t he pr essur e specificat ion for t he
block; t he value will be negat ive if pr essur e dr op was input .
ASPEN PLUS User Guide 18-3
Ver sion 10
Chapter 18
Types of Accessed Flowsheet Vari ables
Values for accessed scalar var iables ar e in t he unit s specified in t he Unit s field (on
t he Dat a Br owser t oolbar ). For example, you might define a var iable as a st r eam
t emper at ur e on t he Design Spec Define sheet . If t he Unit s field for t he sheet says
ENG, t he accessed t emper at ur e value is in degr ees Fahr enheit . Vect or var iables
ar e in SI unit s, r egar dless of t he Unit s specified.
Ther e is only one set of unit s for an object . All accessed var iables (bot h defined
and var ied) for an object ar e in t he same set of unit s.
You can access flowsheet var iables for t hese var iable t ypes:
• Block var iables
• St r eam var iables
• Ot her var iables
• Pr oper t y par amet er s
Block Variables
Variable type Description
Block-Var Unit operation block variable
Block-Vec Unit operation block vector
Stream Variables
Variable type Description
Stream-Var

Non-component-dependent stream variable
Stream-Vec Stream vector. See Accessing Stream and Substream Vectors
Substream-Vec Substream variable. See Accessing Stream and Substream Vectors
Mole-Flow Component mole flow in a stream
Mole-Frac
††
Component mole fraction in a stream
Mass-Flow Component mass flow in a stream
Mass-Frac
††
Component mass fraction in a stream
Stdvol-Flow Component standard liquid volume flow in a stream
Stdvol-Frac
††
Component standard liquid volume fraction in a stream
Heat-Duty Heat stream duty
Work-Power Work stream power
Stream-Prop
††
Stream property defined by a property set
continued
18-4 ASPEN PLUS User Guide
Ver sion 10
Accessing
Flowsheet
Variables
Stream Variables continued
Compattr-Var Component attribute element
Compattr-Vec Component attribute vector
PSD-VAR Substream Particle Size Distribution (PSD) element
PSD-Vec Substream Particle Size Distribution (PSD) vector
† These stream variables can be accessed only as results.You cannot change or set them.:
MOLE-ENTHALPY, MASS-ENTHALPY, MOLE-ENTROPY, MASS-ENTROPY, MOLE-DENSITY,
MASS-DENSITY, LFRAC
†† Variables of this type can be accessed only as results. You cannot change or set them.
Other Variables
Variable type Description
Balance-Var Balance block variable
Chem-Var Chemistry variable
Presr-Var Pressure relief variable
React-Var Reactions variable
Parameter User-defined parameter. See
Using Parameter Variables
Property Parameters
Accessed pr oper t y par amet er s ar e always in SI unit s.
Variable type Description
Unary-Param Scalar unary property parameter
Unary-Cor-El Temperature-dependent unary property parameter coefficient element
Un-Cpr-Vec Temperature-dependent unary property parameter coefficient vector. For more information,
see Accessing Property Parameter Vectors
Bi-Param Scalar binary property parameter
Bi-Cor-El Temperature-dependent binary property parameter coefficient element
Bi-Cor-Vec Temperature-dependent binary property parameter coefficient vector.
NC-Param Nonconventional component parameter
ASPEN PLUS User Guide 18-5
Ver sion 10
Chapter 18
Vari able Defi ni ti on Di alog Box
When complet ing a Define sheet , such as on a For t r an, Design specificat ion or
Sensit ivit y for m, specify t he var iables on t he Var iable Definit ion dialog box. The
Define sheet shows a concise summar y of all t he accessed var iables, but you
cannot modify t he var iables on t he Define sheet .
When on any Define Sheet :
1. To cr eat e a new var iable, click t he New but t on.
– or –
To edit an exist ing var iable, select a var iable and click t he Edit but t on.
2. Type t he name of t he var iable in t he Var iable Name field.
3. In t he Cat egor y fr ame, use t he opt ion but t on t o select t he var iable cat egor y.
4. In t he Refer ence fr ame, select t he var iable t ype fr om t he list in t he Type field.
ASPEN PLUS displays t he ot her fields necessar y t o complet e t he var iable
definit ion.
5. Click Close t o r et ur n t o t he Define sheet .
Example for Calculating Make-up Flow Rate
The mass flow r at e of a make-up st r eam (MAKEUP) is det er mined by t he
differ ence bet ween t he mass flow r at e of t he r ecycle st r eam (RECYCLE) and 120
lb/hr , using a For t r an block. ASPEN PLUS wr it es t he make-up flow r at e t o t he
Cont r ol Panel.
On t he For t r an Define sheet , For t r an var iables FMAKE and FRECYC ar e
defined for t he t wo st r eam mass flow r at es. The Var iable Definit ion dialog box is
used t o define t he var iables.
18-6 ASPEN PLUS User Guide
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Accessing
Flowsheet
Variables
ASPEN PLUS User Guide 18-7
Ver sion 10
Chapter 18
On t he For t r an For t r an sheet , t hese For t r an st at ement s ar e included:
F FMAKE=120.0-FRECYC
C If no makeup is required, set
C the makeup to a small value
C to avoid losing the makeup
C stream composition
IF(FMAKE.LE.0.0) FMAKE=0.0001
WRITE(NTERM,10) FMAKE
10 FORMAT(1X,’MAKEUP FLOW RATE=’, F10.2)
Choosi ng Input or Results Vari ables
It is somet imes impor t ant t o dist inguish bet ween input and r esult s when
accessing:
• Block var iables
• Pr essur e r elief var iables
For example, suppose you ar e sampling t he calculat ed dut y of a Heat er block t hat
has t emper at ur e and vapor fr act ion specified. You must access t he r esult s var iable
QCALC, not t he input variable DUTY. DUTY will not have a value.
To det er mine whet her a var iable is an input or r esult s var iable:
1. In t he Var iable Definit ion dialog box wher e you ar e accessing t he var iable,
click t he ar r ow in t he Var iable field, and select t he var iable fr om t he list .
2. Check t he pr ompt . If t he pr ompt begins wit h Calculat ed, t he var iable is a
r esult s var iable. Ot her wise it is an input var iable.
18-8 ASPEN PLUS User Guide
Ver sion 10
Accessing
Flowsheet
Variables
Gui deli nes for Choosi ng Input or Results Vari ables
Follow t hese guidelines for choosing input or r esult s var iables:
• Choose input var iables when set t ing or manipulat ing input specificat ions.
• Choose r esult s var iables for use in design specificat ion expr essions,
opt imizat ion object ive funct ions, const r aint expr essions, and sensit ivit y
t abulat ions,.
• See Chapter 19 for special consider at ions when accessing var iables in a Dat a-Fit
block.
• If a r esult is available in an out let st r eam of a block, access t he st r eam var iable.
For example, t o access t he t emper at ur e calculat ed by a Heat er block, access t he
t emper at ur e of t he out let st r eam.
• If a r esult is not available in an out let st r eam of a block, choose a block var iable
wit h a pr ompt t hat begins wit h Calculat ed. For example, t he pr ompt for t he
var iable QCALC (t he dut y calculat ed by a Heat er block) is Calculat ed heat
dut y.
• MASS-FRAC, MOLE-FRAC and STDVOL-FRAC ar e r esult s var iables and
cannot be changed.
Usi ng Parameter Vari ables
A par amet er var iable is a user -defined global var iable you can use for t empor ar y
st or age of quant it ies not defined in ASPEN PLUS. For example, t he t emper at ur e
differ ence bet ween t wo blocks can be a par amet er var iable. You ident ify par amet er
variables by variable number. There can be any number of paramet er variables in
a simulat ion.
Example of Using a Parameter Variable for Temperature Difference
A design specificat ion manipulat es a user -defined var iable (Par amet er 1), which
r epr esent s t he t emper at ur e differ ence bet ween t wo heat er s. A For t r an block
r et r ieves t he par amet er (DELT) and t he t emper at ur e of t he fir st heat er (T1), and
uses t hese var iables t o set t he t emper at ur e of t he second heat er (T2). The
Var iable Definit ion dialog box is used t o define t he var iables on t he For t r an
Define sheet .
ASPEN PLUS User Guide 18-9
Ver sion 10
Chapter 18
On t he Design Spec for m:
On t he For t r an for m:
18-10 ASPEN PLUS User Guide
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Accessing
Flowsheet
Variables
ASPEN PLUS User Guide 18-11
Ver sion 10
Chapter 18
18-12 ASPEN PLUS User Guide
Ver sion 10
Accessing
Flowsheet
Variables
Accessi ng Vectors
You can use t he vect or var iable t ypes t o access an ent ir e block pr ofile, st r eam or
subst r eam at once. ASPEN PLUS int er pr et s t he For t r an var iable you assign t o t he
vect or as an ar r ay var iable. You do not need t o dimension it .
Vector Variables
Variable type Description
Block-Vec Unit operation block vector (see Accessing Block Vectors, this chapter)
Stream-Vec Stream vector (see Accessing Stream and Substream Vectors, this
chapter)
Substream-Vec Substream variable (see Accessing Stream and Substream Vectors,
this chapter)
Compattr-Vec Component attribute vector (see Component Attributes and PSD, this
chapter)
PSD-Vec Substream Particle Size Distribution (PSD) vector (see Component
Attributes and PSD, this chapter)
Un-Cor-Vec Temperature-dependent unary property parameter vector (see
Accessing Property Parameter Vectors, this chapter)
Bi-Cor-Vec Temperature-dependent binary property parameter vector (see
Accessing Property Parameter Vectors, this chapter)
ASPEN PLUS gener at es a var iable by adding t he let t er L t o t he beginning of t he
For t r an var iable name which you assign t o t he vect or . The value of t his var iable
is t he lengt h of t he vect or . You can use t he var iable in For t r an st at ement s, but
you cannot change it s value.
Accessi ng Stream and Substream Vectors
You can use t he St r eam-Vec and Subst r m-Vec var iable t ypes t o access an ent ir e
st r eam or subst r eam at once. ASPEN PLUS int er pr et s t he For t r an var iable you
assign t o t he st r eam as an ar r ay var iable. You do not need t o dimension it .
A st r eam vect or cont ains all t he subst r eam vect or s for t hat st r eam class. The
or der of t he subst r eams is defined on t he Define St r eam Class dialog box (click
t he Define St r eam Class but t on on t he Set up St r eamClass Flowsheet sheet ).
The var iables in a st r eam or subst r eam vect or ar e always in SI unit s.
ASPEN PLUS User Guide 18-13
Ver sion 10
Chapter 18
Substream MIXED and Stream Class CONVEN
This is t he layout of t he subst r eam vect or for subst r eam MIXED and for
St r eam-Vec, when accessing t he default st r eam class CONVEN:
Array Index Description
1, . . . , NCC Component mole flows (kg-moles/sec)
NCC + 1 Total mole flow (kg-moles/sec)
NCC + 2 Temperature (K)
NCC + 3 Pressure (N/m
2
)
NCC + 4 Mass enthalpy (J/kg)
NCC + 5 Molar vapor fraction
NCC + 6 Molar liquid fraction
NCC + 7 Mass entropy (J/kg-K)
NCC + 8 Mass density (kg/m
3
)
NCC + 9 Molecular weight (kg/kg-mole)
NCC is t he number of convent ional component s specified on t he Component s
Specificat ions Select ion sheet . The or der of t he component mole flows is t he same
as t he or der of component s on t hat sheet . All values ar e in SI unit s, r egar dless of
t he Unit s specificat ion on t he Define sheet .
ASPEN PLUS gener at es a var iable by adding t he let t er L t o t he beginning of t he
For t r an var iable name, which you assign t o t he subst r eam or st r eam vect or . The
value of t his var iable is t he lengt h of t he vect or (NCC + 9). You can use t he
var iable in For t r an st at ement s, but you cannot change it s value.
Example for Accessing a Stream Vector
A For t r an block is used t o wr it e t he mole fr act ions of st r eam HX1-OUT t o t he
t er minal. On t he Define sheet of t he For t r an block, For t r an var iable SOUT, of
t he t ype St r am-Vec, is defined.
18-14 ASPEN PLUS User Guide
Ver sion 10
Accessing
Flowsheet
Variables
On t he For t r an For t r an sheet , t hese For t r an st at ement s ar e included:
NCOMP=LSOUT-9
WRITE(NTERM,30)
DO 10 I=1, NCOMP
X(I)=SOUT(I)/SOUT(NCOMP+1)
WRITE(NTERM, 20) I, X(I)
10 CONTINUE
20 FORMAT (10X, I3, 2X, F10.4)
30 FORMAT (‘STREAM HX1-OUT MOLE FRACTIONS’)
ASPEN PLUS User Guide 18-15
Ver sion 10
Chapter 18
On t he For t r an Declar at ions sheet , t he following st at ement allows for up t o 20
component s:
DIMENSION X(29)
Substream CISOLID
The layout of a subst r eam vect or for a CISOLID subst r eam is t he same as for a
MIXED subst r eam, wit h one except ion. If t he CISOLID subst r eam has a PSD, an
ar r ay of values for t he PSD is appended t o t he vect or . NCC is t he number of
convent ional component s. Space for all convent ional component s is r eser ved in
bot h t he MIXED and CISOLID subst r eams. The component or der is t he same as
on t he Component s Specificat ions Select ion sheet . All values ar e in SI unit s,
r egar dless of t he Unit s specificat ion.
In t he following t able, n r epr esent s t he number of int er vals in t he par t icle size
dist r ibut ion. For CISOLID subst r eams, vapor and liquid fr act ions have t he value
0.0. This is t he layout of a subst r eam vect or for a CISOLID subst r eam:
Array Index Description
1, . . . , NCC Conventional component mole flows (kg-moles/sec)
NCC + 1 Total mole flow (kg-moles/sec)
NCC + 2 Temperature (K)
NCC + 3 Pressure (N/m
2
)
NCC + 4 Mass enthalpy (J/kg)
NCC + 5 Molar vapor fraction (0.0)
NCC + 6 Molar liquid fraction (0.0)
NCC + 7 Mass entropy (J/kg-K)
NCC + 8 Mass density (kg/m
3
)
NCC + 9 Molecular weight (kg/kg-mole)
NCC + 10
. .
. .
. .
NCC + 9 + n
frac
.
.
.
frac
PSD values (if a PSD attribute is defined for the substream)
n
¹
'
¹
¹
¹
¹
¹
¹
¹
18-16 ASPEN PLUS User Guide
Ver sion 10
Accessing
Flowsheet
Variables
ASPEN PLUS gener at es a var iable by adding t he let t er L t o t he beginning of t he
For t r an var iable name which you assigned t o t he subst r eam or st r eam vect or .
The value of t his var iable is t he lengt h of t he vect or (NCC + 9 + n). You can use
t he var iable in For t r an st at ement s, but you cannot change it s value.
Substream NC
A subst r eam vect or for an NC subst r eam cont ains:
• Component flows
• St r eam condit ions
• Component at t r ibut es
• An ar r ay of values for t he PSD (if t he subst r eam has a PSD)
NNCC is t he number of nonconvent ional component s.
The component order for Is the same as on
Component flows Components Specifications Selection sheet
Component attributes Properties Advanced NC-Props Property Methods sheet
At t r ibut es for each component appear in t he or der specified on t he Pr oper t ies
Advanced NC-Pr ops Pr oper t y Met hods sheet for t hat component . All values ar e
in SI unit s, r egar dless of t he unit s specificat ion.
This is t he layout of a subst r eam vect or for an NC subst r eam:
Array Index Description
1, . . . , NNCC Component mass flows (kg/sec)
NNCC + 1 Total mass flow (kg/sec)
NNCC + 2 Temperature (K)
NNCC + 3 Pressure (N/m
2
)
NNCC + 4 Mass enthalpy (J/kg)
NNCC + 5 Vapor fraction (0.0)
NNCC + 6 Liquid fraction (0.0)
NNCC + 7 Mass entropy (J/kg-K)
NNCC + 8 Mass density (kg/m
3
)
continued
ASPEN PLUS User Guide 18-17
Ver sion 10
Chapter 18
NC Substream Vector continued
NNCC + 9 1.0
NINCC + 10
. .
. .
. .
value
.
.
.
value
Values for component attribute 1 of component 1
1
k
¹
'
¹
¹
¹
¹
¹
¹
¹
value
.
.
.
value
Values for component attribute 2 of component 1
1
l
¹
'
¹
¹
¹
¹
¹
¹
¹
value
.
.
.
value
Values for component attribute 1 of component 2
1
m
¹
'
¹
¹
¹
¹
¹
¹
¹
frac
.
.
.
frac
PSD values (if a PSD attribute is defined for the substream)
1
n
¹
'
¹
¹
¹
¹
¹
¹
¹
Component Attri butes and PSD
You can use t he Compat t r -Vec and PSD-Vec var iable t ypes t o access component
at t r ibut e vect or s and PSD vect or s of st r eams. The layout of t he vect or is t he list
of element s for t he at t r ibut e. See Subst r eam CISOLID and
Subst r eam NC for t he layout for subst r eam PSD, in t his chapt er . See Chapt er 6
for a descr ipt ion of t he element s for each component at t r ibut e. You can also
obt ain infor mat ion for t he at t r ibut e fr om t he Component s At t r -Comps Select ion
sheet and Pr oper t ies Advanced NC-Pr ops Pr oper t y Met hods sheet .
18-18 ASPEN PLUS User Guide
Ver sion 10
Accessing
Flowsheet
Variables
Accessi ng Block Vectors
You can use t he Block-Vec var iable t ype t o access column pr ofiles for t he following
mult i-st age separ at ion models:
In this model Variables depend on
RadFrac Stage and composition
MultiFrac Stage, section, and composition
Extract Stage
PetroFrac Stage, composition, and stripper number
RateFrac
TM
Segment, composition, and accumulator number
BatchFrac
TM
Stage, composition, and operation step
SCFrac Section and composition
You can also use Block-Vec t o access t he following block r esult pr ofiles:
• MHeat X zone analysis
• RBat ch t ime pr ofiles
• RPlug lengt h pr ofiles
ASPEN PLUS aut omat ically:
• Int er pr et s t he For t r an var iable you assign t o t he pr ofile as an ar r ay var iable
• Dimensions t he var iable
ASPEN PLUS gener at es a var iable by adding t he let t er L t o t he beginning of t he
For t r an var iable name which you assigned t o t he block vect or . The value of t his
var iable is t he lengt h of t he ar r ay. You can use t he var iable in FORTRAN
st at ement s, but you cannot change it s value.
The or der of values in t he For t r an ar r ay depends on which var iable you select .
Subsequent sect ions of t his chapt er descr ibe t he or der for var iables. All values
ar e in SI unit s, r egar dless of t he Unit s specificat ions on t he Define sheet .
ASPEN PLUS User Guide 18-19
Ver sion 10
Chapter 18
Vari ables Dependent on Stage Number or Segment
Number
The layout for vect or var iables is dependent on st age, sect ion or segment number
follows.
Array Index Value for
1 Stage or segment 1
2 Stage or segment 2
.
.
N Last stage or segment
N denotes the number of stages or segments in the column.
Examples of var iables dependent on st age number ar e t emper at ur e and flow
pr ofiles in RadFr ac, Mult iFr ac Ext r act , Pet r oFr ac, or Bat chFr ac. Examples of
vect or var iables dependent on segment number ar e t emper at ur e and flow pr ofiles
for Rat eFr ac.
Example for Accessing a Temperature Profile
The t emper at ur e pr ofile of a RadFr ac block is wr it t en t o t he Cont r ol Panel, using
a For t r an block.
On t he Define sheet of t he For t r an block, For t r an var iable TPROF of t he t ype
Block-Vec is defined using t he Var iable Definit ion dialog box.
18-20 ASPEN PLUS User Guide
Ver sion 10
Accessing
Flowsheet
Variables
On t he For t r an For t r an sheet , t hese For t r an st at ement s ar e included:
WRITE(NTERM,20)
C* LTPROF IS AUTOMATICALLY GENERATED BY ASPEN PLUS *
DO 10 I = 1, LTPROF
WRITE(NTERM,30) I, TPROF(I)
10 CONTINUE
20 FORMAT (’ *** TEMPERATURE PROFILE ***’)
30 FORMAT (10X, I3, 2X, F10.2)
ASPEN PLUS User Guide 18-21
Ver sion 10
Chapter 18
Vari ables Dependent on Secti on Number
Examples of vect or var iables dependent on sect ion number ar e fr act ionat ion
index and dut y r esult s for SCfr ac, and t he sizing/r at ing r esult s for t r ays and
packings. The layout , wher e Nsec denot es t he number of sect ions in t he column,
is:
Array Index Value for
1 Section 1
2 Section 2
.
.
Nsec Last section
Vari ables Dependent on Operati on Step Number
Examples of vect or var iables dependent on oper at ion st ep number ar e dist illat e
and r eflux r at io r esult s for Bat chFr ac. The layout , wher e Nopst ep denot es t he
number of oper at ion st eps, is:
Array Index Value for
1 Operation step 1
2 Operation step 2
.
.
Nopstep Last operation step
Vari ables Dependent on Component Number
Examples of vect or var iables dependent on component number ar e RadFr ac
t her mosyphon r eboiler composit ions. The layout follows, wher e NCC denot es t he
number of component s ent er ed on t he Component s Specificat ions Select ion sheet .
The component or der is t he same as on t hat sheet .
18-22 ASPEN PLUS User Guide
Ver sion 10
Accessing
Flowsheet
Variables
Array Index Value for
1 Component 1
2 Component 2
.
.
.
NCC Last component
Vari ables Dependent on Component Number and Stage
or Segment Number
Examples of vect or var iables dependent on component number and st age number
ar e liquid and vapor composit ion pr ofiles in RadFr ac, Mult iFr ac, Ext r act ,
Pet r oFr ac, or Bat chFr ac. Examples of vect or var iables dependent on component
number and segment number ar e liquid and vapor composit ion pr ofiles for
Rat eFr ac. The values ar e st or ed as one-dimensional ar r ays. All component values
for st age or segment 1 ar e at t he beginning, followed by all of t he component
values for st age or segment 2, and so on. The number of component s and t he
component or der ar e t he same as on t he Component s Specificat ions Select ion
sheet .
For a column wit h t hr ee component s and five st ages, t he liquid composit ion
pr ofile is st or ed as follows:
Array Index Value for
1 Component 1, stage or segment 1
2 Component 2, stage or segment 1
3 Component 3, stage or segment 1
4 Component 1, stage or segment 2
.
.
.
15 Component 3, stage or segment 5
ASPEN PLUS User Guide 18-23
Ver sion 10
Chapter 18
Example for Accessing a Mole Fraction Profile
The ent ir e liquid mole fr act ion pr ofile of a RadFr ac column wit h t hr ee
component s is accessed. The value for t he second component on t he fift h st age is
wr it t en t o t he Cont r ol Panel, using a For t r an block.
On t he Define sheet of t he For t r an block, For t r an var iable XPROF of t he t ype
Block-Vec is defined using t he Var iable Definit ion dialog box.
18-24 ASPEN PLUS User Guide
Ver sion 10
Accessing
Flowsheet
Variables
On t he For t r an For t r an sheet , include t hese For t r an st at ement s:
WRITE(NTERM,10)
C* TOTAL NUMBER OF COMPONENTS IS 3 *
NCOMP = 3
C* COMPONENT TO BE ACCESSED IS 2 *
ICOMP = 2
C* STAGE TO BE ACCESSED IS 5 *
ISTAGE = 5
C* CALCULATE INDEX INTO XPROF *
II = NCOMP*(ISTAGE-1) + ICOMP
WRITE(NTERM,20) XPROF(II)
10 FORMAT(’ * MOLE FRACTION OF 2ND COMPONENT ON 5TH STAGE
*’)
20 FORMAT(10X,F10.2)
Vari ables Dependent on Stage Number and Secti on
Number
Examples of vect or var iables dependent on st age number and sect ion number ar e
t he pr ofile r esult s of t r ay r at ing calculat ions. The values ar e st or ed as
one-dimensional ar r ays. All st age values for sect ion 1 ar e at t he beginning,
followed by all st age values for sect ion 2, and so on. The number of component s
and t he component or der ar e t he same as on t he Component s Specificat ions
Select ion sheet .
For a column wit h five st ages and t hr ee sect ions, t he flooding appr oach pr ofile is
st or ed as follows:
Array Index Value for
1 Stage 1, section 1
2 Stage 2, section 1
3 Stage 3, section 1
4 Stage 4, section 1
5 Stage 5, section 1
6 Stage 1, section 2
.
.
.
15 Stage 5, section 3
ASPEN PLUS User Guide 18-25
Ver sion 10
Chapter 18
Vari ables Dependent on Stage Number and Operati on
Step Number
Examples of vect or var iables dependent on st age number and oper at ion st ep
number ar e t emper at ur e and flow pr ofiles for Bat chFr ac. The values ar e st or ed
as one-dimensional ar r ays. All st age values for oper at ion st ep 1 ar e at t he
beginning, followed by all st age values for oper at ion st ep 2, and so on.
For a Bat chFr ac block wit h four st ages and t hr ee oper at ion st eps, t he
t emper at ur e pr ofile is st or ed as follows:
Array Index Value for
1 Stage 1, operation step 1
2 Stage 2, operation step 1
3 Stage 3, operation step 1
4 Stage 4, operation step 1
5 Stage 1, operation step 2
.
.
.
12 Stage 4, operation step 3
Vari ables Dependent on Component Number, Stage
Number, and Stri pper Number
Examples of vect or var iables dependent on component number , st age number ,
and st r ipper number ar e t he st r ipper composit ion pr ofiles for Pet r oFr ac. The
values ar e st or ed as one-dimensional ar r ays. All component values for st age 1 of
st r ipper 1 ar e at t he beginning, followed by all component values for st age 2 of
st r ipper 1, and so on. When Nst ot is r eached for st r ipper 1, t he component and
st age values for st r ipper 2 begin, and so on. Nst ot denot es t he t ot al number of
st ages for t hat st r ipper .
18-26 ASPEN PLUS User Guide
Ver sion 10
Accessing
Flowsheet
Variables
For a Pet r oFr ac block wit h t hr ee component s, six st r ipper st ages, and t hr ee
st r ipper s, t he liquid composit ion pr ofile is st or ed as follows:
Array Index Value For
1 Component 1, stage 1, stripper 1
2 Component 2, stage 1, stripper 1
3 Component 3, stage 1, stripper 1
4 Component 1, stage 2, stripper 1
.
.
18 Component 3, Nstot, stripper 1
19 Component 1, stage 1, stripper 2
.
.
54 Component 3, Nstot, stripper 3
Vari ables Dependent on Component Number, Stage
Number, and Operati on Step Number
Examples of vect or var iables dependent on component number , st age number ,
and oper at ion st ep number (opst ep) ar e t he composit ion pr ofiles for Bat chFr ac.
The values ar e st or ed as one-dimensional ar r ays. All component values for st age
1 of opst ep 1 ar e at t he beginning, followed by all component values for st age 2 of
opst ep 1, and so on. When Nst age is r eached for opst ep 1, t he component and
st age values for opst ep 2 begin, and so on. Nst age denot es t he number of st ages
in t he column.
For a Bat chFr ac block wit h t wo component s, t hr ee st ages, and four opst eps, t he
liquid composit ion pr ofile is st or ed as follows:
Array Index Value for
1 Component 1, stage 1, opstep 1
2 Component 2, stage 1, opstep 1
3 Component 1, stage 2, opstep 1
.
continued
ASPEN PLUS User Guide 18-27
Ver sion 10
Chapter 18
Liquid Composition Profile continued
.
6 Component 2, Nstage , opstep 1
7 Component 1, stage 1, opstep 2
.
.
24 Component 2, Nstage, opstep 3
Vari ables Dependent on Component Number,
Accumulator Number, and Operati on Step Number
The accumulat or composit ion pr ofile in Bat chFr ac is t he only vect or var iable
dependent on component number , accumulat or number , and oper at ion st ep
number (opst ep). The values ar e st or ed as a one-dimensional ar r ay. All
component values for accumulat or 1 of opst ep 1 ar e at t he beginning, followed by
all t he component values for accumulat or 2 of opst ep 1, and so on. Naccum
denot es t he t ot al number of accumulat or s in t he column. When Naccum is
r eached for opst ep 1, t he component and accumulat or values for opst ep 2 begin,
and so on.
For a Bat chFr ac block wit h t wo component s, t hr ee accumulat or s, and four
opst eps, t he accumulat or composit ion pr ofile is st or ed as follows:
Array Index Value for
1 Component 1, accumulator 1, opstep 1
2 Component 2, accumulator 1, opstep 1
3 Component 1, accumulator 2, opstep 1
.
.
6 Component 2, Naccum, opstep 1
7 Component 1, accumulator 1, opstep 2
.
.
24 Component 2, Naccum, opstep 4
18-28 ASPEN PLUS User Guide
Ver sion 10
Accessing
Flowsheet
Variables
MHeatX Profi les
You can use t he Block-Vec var iable t ype t o access t he t emper at ur e differ ence
bet ween t he hot side and cold side of an MHeat X block:
Variable Description
DT Temperature approach profile,
including points added for phase change points
and points for streams entering and leaving the exchanger
DTBASE Temperature approach profile for base points only.
The length of the vector is the Number of Zones + 1.
The Number of Zones is specified on the MHeatX Input ZoneAnalysis sheet.
Reactor Profi les
You can use t he Block-Vec var iable t ype t o access RBat ch t ime pr ofiles and
RPlug lengt h pr ofiles for var iables such as calculat ed t emper at ur e and pr essur e.
Values ar e st or ed at each out put point . The lengt h of t he vect or is t he number of
out put point s +1.
For example, t he t emper at ur e pr ofile for an RBat ch r eact or t hat r uns for 10
hour s wit h out put point s each hour would be st or ed as follows:
Array Index Temperature at
1 Initial conditions
2 1 hour
3 2 hours
.
.
.
11 10 hours
The out put int er vals ar e det er mined as follows:
Model Output Interval
Rplug Number of Profile Points along the reactor length, specified on the RPlug Report Profiles sheet
Rbatch Time Interval Between Profile Points, specified on the RBatch Setup Operation Times sheet.
ASPEN PLUS User Guide 18-29
Ver sion 10
Chapter 18
Accessi ng Property Parameter Vectors
You can access t he vect or of coefficient s of t emper at ur e-dependent pr oper t y
par amet er s.
Variable type Description
Un-Cor-Vec Temperature-dependent pure component property parameter vector
Bi-Cor-Vec Temperature-dependent binary property parameter vector
ASPEN PLUS aut omat ically:
• Int er pr et s t he For t r an var iable you assign t o t he pr ofile as an ar r ay var iable
• Dimensions t he var iable
ASPEN PLUS gener at es a var iable by adding t he let t er L t o t he beginning of t he
For t r an var iable name you assigned t o t he vect or . The value of t his var iable is t he
lengt h of t he vect or .
Accessed pr oper t y par amet er vect or s ar e always in SI unit s.
See AS PEN PLUS Physical Property Methods and Models, Chapt er 3, for t he
lengt h and cont ent s of each t emper at ur e-dependent pr oper t y par amet er . You can
also obt ain t his infor mat ion by using Help fr om t he Pr oper t ies Par amet er s
Pur eComponent and Pr oper t ies Par amet er s Binar y sheet s.
Example for Accessing Property Parameters
On t he following Define sheet all r efer ences ar e t o dat aset 1.
This variable Accesses the
TC Critical temperature of component TOLUENE
HVAP Heat of vaporization of component TOLUENE. Heat of vaporization is the first element of the
temperature-dependent Watson parameter DHVLWT.
ANTOIN Antoine vapor pressure coefficients parameter PLXANT as a vector.
REN12 NRTL parameter vector for the TOLUENE-PHENOL binary
REN21 NRTL parameter vector for the PHENOL-TOLUENE binary
18-30 ASPEN PLUS User Guide
Ver sion 10
Accessing
Flowsheet
Variables
ASPEN PLUS User Guide 18-31
Ver sion 10
Chapter 18
18-32 ASPEN PLUS User Guide
Ver sion 10
Accessing
Flowsheet
Variables
y y y y
ASPEN PLUS User Guide 19-1
Ver sion 10
Chapter 19
19 Fortran Blocks and
In-Line Fortran
ASPEN PLUS let s you inser t your own For t r an st at ement s int o flowsheet
comput at ions. This chapt er descr ibes:
• Using For t r an in ASPEN PLUS
• For t r an Blocks
• Cr eat ing a For t r an block
• Ent er ing For t r an st at ement s
• Specifying when t o execut e a For t r an block
• Rules for wr it ing For t r an st at ement s
Usi ng Fortran i n ASPEN PLUS
You can use Fort ran in ASPEN PLUS t o perform any t ask t hat can be wr it t en as
valid For t r an expr essions.
You can input For t r an expr essions in a number of ways in ASPEN PLUS:
• In For t r an blocks
• On t he For t r an sheet s of ot her blocks, such as design specificat ions,
sensit ivit y or opt imizat ion pr oblems
• In ext er nal For t r an subr out ines
For t r an blocks:
• cont ain For t r an expr essions used t o per for m user -defined t asks
• can r ead and/or wr it e flowsheet var iables
• ar e execut ed at a specific point in t he simulat ion
19-2 ASPEN PLUS User Guide
Ver sion 10
Fortran Blocks
and In-Line
Fortran
ASPEN PLUS checks your For t r an code int er act ively as you ent er it so most
synt ax er r or s ar e det ect ed befor e a r un. If t he st at us indicat or on a For t r an sheet
is , use Next t o find out what is incomplet e.
You can writ e ext ernal User Fort ran subrout ines when t he models provided by
ASPEN PLUS do not meet your needs. Aft er you compile t hese subrout ines, t hey are
dynamically linked when t he simulat ion is run. ASPEN PLUS allows ext ensive
cust omizat ion of t he models t hrough t he use of t hese ext ernal user subrout ines. For
more information on external user subroutines, see ASPEN PLUS User Models.
ASPEN PLUS can int er pr et most in-line For t r an. For t r an t hat cannot be
int er pr et ed is compiled and dynamically linked t o t he ASPEN PLUS module.
Because dynamic linking is used, t he over head for in-line For t r an r equir ing
compilat ion is small.
Note If t he For t r an cannot be int er pr et ed, a FORTRAN compiler is needed. For
t he r ecommended compiler for a given plat for m, see t he r elevant ASPEN PLUS
inst allat ion guide.
About Fortran Blocks
For t r an blocks let you inser t For t r an st at ement s int o flowsheet comput at ions t o
per for m user -defined t asks, such as:
• Calculat ing and set t ing input var iables befor e t hey ar e used (feedfor war d
cont r ol)
• Wr it ing infor mat ion t o t he Cont r ol Panel
• Reading input fr om a file
• Wr it ing r esult s t o t he ASPEN PLUS r epor t or t o any ext er nal file
• Calling ext er nal subr out ines
• Wr it ing your own user models
Since ASPEN PLUS is a sequent ial modular simulat or t hat execut es one unit
oper at ion at a t ime, you must specify wher e in t he sequence of unit oper at ions
each For t r an block is t o be execut ed. You can do t his by specifying one of t hese:
• Which flowsheet var iables ar e r ead fr om and wr it t en t o in t he For t r an block
• The posit ion of t he For t r an block in t he list of unit oper at ion blocks
This let s ASPEN PLUS det er mine when t he For t r an block should be execut ed. It
is r ecommended t hat you allow ASPEN PLUS t o det er mine t he execut ion
sequence of a For t r an block.
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Chapter 19
Define a For t r an block by:
1. Cr eat ing t he For t r an block.
2. Ident ifying t he flowsheet var iables t hat t he block samples or manipulat es.
3. Ent er ing t he For t r an st at ement s.
4. Specifying when t he For t r an block is execut ed.
Creati ng a Fortran Block
To cr eat e a For t r an block:
1. Fr om t he Dat a menu, point t o Flowsheet ing Opt ions, t hen For t r an.
2. In t he For t r an Object Manager , click New.
3. In t he Cr eat e New ID dialog box, ent er an ID or accept t he default , and click
OK.
The following sect ions descr ibe how t o complet e t he r equir ed sheet s.
Identi fyi ng Flowsheet Vari ables
You must ident ify t he flowsheet var iables used in a For t r an block and assign
t hem var iable names. A var iable name ident ifies a flowsheet var iable on ot her
For t r an block sheet s.
Usi ng the Defi ne Sheet to Identi fy Flowsheet Vari ables
Use t he Define sheet t o ident ify a flowsheet var iable and assign it a var iable
name. When complet ing a Define sheet , specify t he var iables on t he Var iable
Definit ion dialog box. The Define sheet shows a concise summar y of all t he
accessed var iables, but you cannot modify t he var iables on t he Define sheet .
On t he Define sheet :
1. To cr eat e a new var iable, click t he New but t on.
– or –
To edit an exist ing var iable, select a var iable and click t he Edit but t on.
2. Type t he name of t he var iable in t he Var iable Name field.
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A var iable name must :
• Be six char act er s or less for a scalar var iable
• Be five char act er s or less for a vect or var iable
• St ar t wit h an alphabet ic char act er (A – Z)
• Have subsequent alphanumer ic char act er s (A – Z, 0 – 9)
• Not begin wit h IZ or ZZ
3. In t he Cat egor y fr ame, use t he opt ion but t on t o select t he var iable cat egor y.
4. In t he Refer ence fr ame, select t he var iable t ype fr om t he list in t he Type field.
ASPEN PLUS displays t he ot her fields necessar y t o complet e t he var iable
definit ion.
5. Click Close t o r et ur n t o t he Define sheet .
For mor e infor mat ion on accessing var iables, see Chapt er 18.
Ti ps Use t he Delet e but t on t o quickly delet e a var iable and all of t he fields
used t o define it . Use t he Edit but t on t o modify t he definit ion of a var iable in
t he Var iable Definit ion dialog box.
Enteri ng Fortran Statements and Declarati ons
You can ent er For t r an st at ement s:
• On t he For t r an sheet
• In your t ext edit or (for example, Not epad), and t hen copy and past e t hem ont o
t he For t r an sheet
Ent er For t r an declar at ions in t he same way as execut able For t r an st at ement s,
using t he Declar at ions sheet inst ead of t he For t r an sheet .
You can include any For t r an declar at ions in a For t r an block, such as:
• Include st at ement s
• COMMON definit ions
• DIMENSION definit ions
• Dat a t ype definit ions (INTEGER and REAL)
If a For t r an var iable meet s one of t hese cr it er ia, you should place it in a
COMMON:
• It is also used by anot her block.
• It s value must be r et ained fr om one it er at ion of a For t r an block t o anot her .
For t r an var iables t hat you defined on t he Define sheet should not be declar ed on
t he Declar at ions sheet .
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Chapter 19
Usi ng the Fortran Sheet
To ent er execut able For t r an st at ement s on t he For t r an sheet :
1. Click t he For t r an t ab on t he For t r an for m.
To r eview r ules and r est r ict ions for in -line For t r an, see Rules for In-Line
For t r an St at ement s, t his chapt er .
2. Ent er your For t r an st at ement s.
3. To ensur e t hat you ent er accur at e var iable names, click t he r ight mouse
but t on. In t he popup menu, click Var iable List .
The Defined Var iable List window appear s. You can dr ag and dr op t he
var iables fr om t he Defined Var iable List t o t he For t r an sheet .
Speci fyi ng When Fortran Statements Are Executed
You must specify when a For t r an block will be execut ed dur ing calculat ions. To
do t his:
1. On t he For t r an for m, click t he Sequence sheet .
2. In t he Read Var iables field, specify which var iables ar e used but not changed.
In t he Wr it e Var iables field, specify which var iables ar e changed.
– or –
In t he Execut e field on t he Sequence sheet , specify when t o execut e t he block.
Option When Executed
First At the beginning of a simulation
Before Before a block. Specify the block type and name.
After After a block. Specify the block type and name.
Last At the end of a simulation
Report While the report is being generated
Based on order in sequence As specified on the Convergence Sequence Specification sheet
Use Read/Write Variables ASPEN PLUS uses read and write variables to automatically sequence the Fortran
block.
Read Var iables and Wr it e Var iables ar e used t o est ablish which of t he var iables
appear ing on t he Define sheet ar e only sampled var iables, and which ar e
changed by t he For t r an block.
Read Var iables est ablish infor mat ion flow fr om t he block or st r eam cont aining a
sampled (r ead-only) var iable t o t he For t r an block.
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Wr it e Var iables est ablish infor mat ion flow fr om t he For t r an block t o changed
(r ead-wr it e or wr it e-only) var iables.
If t he aut omat ic sequencing logic using Read Var iables and Wr it e Var iables does
not appear t o wor k pr oper ly, use t he Execut e st at ement t o specify explicit ly when
t he block is execut ed.
Convergi ng Loops Introduced by Fortran
Blocks
A For t r an block can int r oduce loops t hat must be solved it er at ively.
For example, a For t r an block can change an upst r eam var iable based on t he
value of a downst r eam var iable. This could occur if t he For t r an block was being
used t o set a makeup st r eam based on t he pr oduct flowr at es.
If you ar e using For t r an blocks t hat cr eat e loops, you must specify Read
Var iables and Wr it e Var iables for ASPEN PLUS t o det ect t he loops and pr oduce
cor r ect simulat ion r esult s.
ASPEN PLUS aut omat ically solves any loops int r oduced by t he For t r an block, if
you:
• Check t he Tear For t r an Wr it e Var iables on t he Conver gence Conv-Opt ions
Default s Sequencing sheet
• Specify Read Var iables and Wr it e Var iables on t he For t r an block Sequence
sheet .
When a For t r an block cr eat es a loop, var iables ent er ed as Wr it e Var iables can be
t or n for conver gence in t he same way as r ecycle st r eams. ASPEN PLUS can do
t his aut omat ically, or you can specify t ear var iables.
To specify a For t r an Wr it e Var iable as a t ear var iable:
1. On t he For t r an for m, click t he Tear s t ab.
2. In t he Tear Var iable Name field, select a var iable you ent er ed in t he Wr it e
Var iable field on t he Sequence sheet .
3. Ent er lower and upper bounds for t he t ear var iable in t he Lower Bound and
Upper Bound fields.
The t ear var iable will be solved along wit h r ecycle t ear s t o conver ge t he
flowsheet . See Chapt er 17, Conver gence, for mor e infor mat ion on flowsheet
conver gence.
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Chapter 19
Example of Calculating Make-Up Flow Rate
The mass flow r at e of make-up st r eam MAKEUP is det er mined by t he amount of
benzene in t he out let st r eams fr om t he flowsheet . The var iables ar e select ed
using t he Var iable Definit ion dialog box. In or der for t he simulat ion t o conver ge
cor r ect ly, t he Tear For t r an Wr it e Var iables needs t o be select ed on t he
Conver gence Conv-Opt ions Default s Sequencing sheet .
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ASPEN PLUS User Guide 19-11
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Chapter 19
On t he Conver gence Conv-Opt ions Default s Sequencing sheet , Tear For t r an
Wr it e Var iables is select ed:
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Example of Feedforward Control of Stream Feedrate
A For t r an block is used t o set t he feedr at e of st r eam HX2 t o equal 75% of t he
st r eam HX1.
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Fortran
Rules for In-Li ne Fortran Statements
To achieve successful compilat ion of your For t r an st at ement s, follow t hese r ules:
• By default , var iables beginning wit h A t hr ough H, or O t hr ough Z, ar e double
pr ecision r eal. Var iables beginning wit h I t hr ough N ar e int eger . Use double
pr ecision funct ions (for example, DSQRT) and double pr ecision const ant s (for
example, 1D0).
• Do not use var iable names beginning wit h IZ or ZZ.
• Because For t r an is column-sensit ive, t his t able shows how t o do cer t ain
t hings:
To do this Use
Indicate comments Column one for C and leave column two blank
Enter statement labels Only columns three, four, and five
Begin executable statements Column seven or beyond
• You can call your own subr out ines or funct ions. You can use labeled or blank
(unlabeled) COMMON blocks.
• For t r an var iables you define on t he Specificat ion sheet cannot be placed in a
COMMON.
• Do not use IMPLICIT, SUBROUTINE, ENTRY, RETURN, END st at ement s,
nor ar it hmet ic st at ement funct ions.
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Chapter 19
Di sabli ng Syntax Checki ng
By default , ASPEN PLUS int er act ively checks your For t r an st at ement s. You can
t ur n off int er act ive synt ax checking. You might need t o do t his, for example, if you
ar e using a compiler t hat accept s nonst andar d For t r an ext ensions, or if t he synt ax
checker incor r ect ly flags cor r ect For t r an as incomplet e.
To t ur n off For t r an synt ax checking:
1. Fr om t he Tools menu, click Opt ions.
2. Ensur e t he Check Inline For t r an for Synt ax Er r or s checkbox is clear .
Wri ti ng to the Screen and ASPEN PLUS
Fi les
In For t r an WRITE st at ement s, you can use t he following pr edefined var iables for
t he unit number :
Unit Destination
NTERM Control Panel (if running from the user interface)
Terminal (if running interactively outside of the user interface), or
Log file (if running batch)
NRPT ASPEN PLUS report
NHSTRY Simulation history
Examples:
For wr it ing t o t he Cont r ol Panel, ent er :
WRITE(NTERM, *) A,B, C, X
For wr it ing t o t he r epor t file, ent er :
WRITE(NRPT, *) A, B, C, X
If wr it ing t o t he ASPEN PLUS r epor t fr om a For t r an block, select Repor t in t he
Execut e field on t he Sequence Sheet . Out put wr it t en t o t he r epor t file will appear
in t he Flowsheet sect ion of t he For t r an block r epor t .
When writ ing t o a user-defined file, use a Fort ran unit number bet ween 50 and 100.
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Fortran Blocks
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Fortran
Interacti ve Read Statements
In For t r an READ st at ement s you can use t he pr edefined var iable NTERM for t he
unit number for int er act ive input .
This t able shows what t he pr edefined var iable does:
If you are running interactively Then READ (NTERM

)
From the user interface Displays a dialog box accepting up to one line of input
Outside the user interface Pauses for input from the terminal
† Do not read from NTERM when running batch.
Example of Interactive READ from a Fortran block
A For t r an block pauses for user input of t he t emper at ur e for block HX1 befor e
execut ing t he block.
The following for m defines t he var iable HX1TEM as t he t emper at ur e input
specificat ion for block HX1:
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Chapter 19
The For t r an st at ement s r ead HX1TEM fr om int er act ive scr een input , and echo
t he value t o t he cont r ol panel:
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Fortran Blocks
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The Sequence sheet specifies t hat HX1TEM is a wr it e var iable, so t hat
ASPEN PLUS can sequence t he For t r an block.
Retai ni ng Vari ables Between Iterati ons
and Blocks
Place a Fort ran variable in a COMMON (on t he Declarat ions sheet ) if you want t o
do one of t he following:
• Ret ain t he value of t he var iable fr om one calculat ion pass t o anot her
• Use t he same var iable in mor e t han one block
The COMMON st at ement must appear in each block wher e t he var iable is used.
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Chapter 19
About the Interpreter
By default , ASPEN PLUS will int er pr et in-line For t r an if it is possible. For t r an
t hat cannot be int er pr et ed is compiled and linked int o a shar ed libr ar y or dynamic
link libr ar y (DLL). A For t r an compiler is needed for compiling t he code. (See the
appropriate installation guide for the recommended compiler for a given platform.) It is
possible t o compile all of t he For t r an, by select ing Wr it e Inline For t r an t o a
Subr out ine t o be Compiled and Dynamically Linked on t he Set up
Simulat ionOpt ions Syst em sheet .
The following For t r an can be int er pr et ed:
• Ar it hmet ic expr essions and assignment st at ement s
• IF st at ement s
• GOTO st at ement s, except assigned GOTO
• WRITE st at ement s t hat use t he built -in unit number var iables NTERM,
NRPT, or NHSTRY
• FORMAT st at ement s
• CONTINUE st at ement s
• DO loops
• Calls t o t hese built -in For t r an funct ions:
DABS DERF DMIN1 IDINT
DACOS DEXP DMOD MAX0
DASIN DFLOAT DSIN MIN0
DATAN DGAMMA DSINH MOD
DATAN2 DLGAMA DSQRT
DCOS DLOG DTAN
DCOSH DLOG10 DTANH
DCOTAN DMAX1 IABS
You can also use t he equivalent single pr ecision or gener ic funct ion names. But ,
ASPEN PLUS always per for ms double pr ecision calculat ions.
If you use t he following st at ement s, you must ent er t hem on t he Declar at ion
sheet :
• REAL or INTEGER st at ement s
• DOUBLE PRECISION st at ement s
• DIMENSION st at ement s
• COMMON st at ement s
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The following st at ement s r equir e compilat ion:
CALL LOGICAL
CHARACTER PARAMETER
COMPLEX PRINT
DATA RETURN
ENTRY READ
EQUIVALENCE STOP
IMPLICIT SUBROUTINE
About External Fortran Subrouti nes
Ext er nal user For t r an is an open and ext ensive cust omizat ion capabilit y in
ASPEN PLUS. An ASPEN PLUS user model consist s of one or mor e For t r an
subr out ines t hat you wr it e your self when t he models pr ovided by ASPEN PLUS do
not meet your needs. A pr oper ar gument list is needed in t he subr out ine t o
int er face your user model t o ASPEN PLUS.
You can wr it e six kinds of user models for use in ASPEN PLUS:
External Fortran Application Types Use
User Unit Operation Models Units not represented by ASPEN PLUS unit operation models
Kinetic Models Reactors, Reactive Distillation, Pressure Relief
Physical Property Models Pure and mixture, activity models, KLL, user equations-of-state
Stream Properties Special properties to be calculated for a stream
Unit Operation Customization Reactor heat transfer, column hydraulics, LMTD correction, pressure drop,
liquid-liquid distribution coefficients
Customized Reports User-defined stream report, user block reports, applications based on the
Summary File Toolkit
Sizing and Costing User cost blocks
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Chapter 19
Templat es t hat include t he ar gument list and ot her useful code for st ar t ing a
user model ar e pr ovided in t he Templat es dir ect or ies wher e ASPEN PLUS is
inst alled. For mor e infor mat ion on how t o wr it e a user model, see AS PEN PLUS
User Models.
y y y y
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ASPEN PLUS User Guide 20-1
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Chapter 20
20 Sensitivity
This chapt er explains how t o use sensit ivit y analysis t o examine t he sensit ivit y of
a pr ocess t o key var iables including:
• What is sensit ivit y analysis?
• Defining a sensit ivit y block
• Specifying sampled and manipulat ed var iables
• Defining t abulat ed var iables
• Opt ional For t r an st at ement s
• Examples
About Sensi ti vi ty Analysi s
Sensit ivit y analysis is a t ool for det er mining how a pr ocess r eact s t o var ying key
oper at ing and design var iables. You can use it t o var y one or mor e flowsheet
var iables and st udy t he effect of t hat var iat ion on ot her flowsheet var iables. It is a
valuable t ool for per for ming “what if” st udies. The flowsheet var iables t hat ar e
var ied must be input s t o t he flowsheet . They can not be var iables t hat ar e
calculat ed dur ing t he simulat ion.
You can use sensit ivit y analysis t o ver ify if t he solut ion t o a design specificat ion
lies wit hin t he r ange of t he manipulat ed var iable. You can also use it t o per for m
simple pr ocess opt imizat ion.
20-2 ASPEN PLUS User Guide
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Sensitivity
You can use sensit ivit y blocks t o gener at e t ables and/or plot s of simulat ion
r esult s as funct ions of feed st r eam, block input , or ot her input var iables.
Sensit ivit y analysis r esult s ar e r epor t ed in a t able on t he Sensit ivit y Result s
Summar y sheet . The fir st n columns of t he t able list t he values of t he var iables
t hat ar e var ied, wher e n is t he number of var ied flowsheet var iables ent er ed on
t he Sensit ivit y Input Var y sheet . The r emaining columns in t he t able cont ain t he
values of var iables t hat you t abulat ed on t he Tabulat e sheet . The t abulat ed
r esult s can be any flowsheet var iable or any valid For t r an expr ession t hat may
depend on flowsheet var iables t hat ar e eit her input or calculat ed.
The r esult s can be plot t ed using t he Plot Wizar d fr om t he Plot menu t o easily
visualize t he r elat ionships bet ween differ ent var iables. See Chapt er 13 for mor e
infor mat ion about t he Plot Wizar d.
Sensit ivit y blocks pr ovide addit ional infor mat ion t o base-case r esult s, but have
no effect on t he base-case simulat ion. The simulat ion r uns independent ly of t he
sensit ivit y st udy.
Sensit ivit y blocks wit h mor e t han one var ied var iable gener at e a r ow in t he
sensit ivit y t able for each combinat ion of values. If you ar e int er est ed in t he
sensit ivit y t o mor e t han one var iable wit h each var ied independent ly, use a
separ at e sensit ivit y block for each var ied var iable.
Sensit ivit y blocks cr eat e loops t hat must be evaluat ed once for each r ow of t he
sensit ivit y t able. ASPEN PLUS sequences sensit ivit y blocks aut omat ically. Or ,
you can sequence a sensit ivit y block using t he Conver gence Sequence
Specificat ions sheet .
Accessed scalar flowsheet var iables ar e in t he unit s set select ed for t he
sensit ivit y block. You cannot modify t he unit s individually for differ ent var iables
in t he sensit ivit y. You can eit her change t he unit set for t he sensit ivit y block (on
t he t oolbar of t he Dat a Br owser ), or ent er an expr ession on t he t abulat e sheet t o
conver t t he var iable. Accessed vect or var iables ar e always in SI unit s.
Define a sensit ivit y block by:
1. Cr eat ing t he sensit ivit y block
2. Ident ifying t he sampled flowsheet var iables
3. Ident ifying t he input var iables t o manipulat e t o gener at e t he t able
4. Defining what you want ASPEN PLUS t o t abulat e
5. Ent er ing opt ional For t r an st at ement s
ASPEN PLUS User Guide 20-3
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Chapter 20
Creati ng a Sensi ti vi ty Block
To cr eat e a sensit ivit y block:
1. Fr om t he Dat a menu, click Model Analysis Tools, t hen Sensit ivit y.
2. On t he Sensit ivit y Object Manager , click New.
3. In t he Cr eat e New ID dialog box, ent er an ID or accept t he default , and click
OK.
Identi fyi ng the Sampled Flowsheet Vari ables
For each sensit ivit y block you must ident ify t he flowsheet var iables and assign
t hem var iable names. You can eit her t abulat e t hese var iables or use t hem in
For t r an expr essions t o comput e t abulat ed r esult s. The var iable name ident ifies
t he flowsheet var iable on ot her sensit ivit y sheet s.
Use t he Define sheet t o ident ify a flowsheet var iable and assign it a var iable
name. When complet ing a Define sheet , specify t he var iables on t he Var iable
Definit ion dialog box. The Define sheet shows a concise summar y of all t he
accessed var iables, but you cannot modify t he var iables on t he Define sheet .
On t he Define sheet :
1. To cr eat e a new var iable, click t he New but t on.
– or –
To edit an exist ing var iable, select a var iable and click t he Edit but t on.
2. Type t he name of t he var iable in t he Var iable Name field.
If you ar e edit ing an exist ing var iable and want t o change t he var iable name,
click t he r ight mouse but t on on t he Var iable Name field. On t he popup menu,
click Rename. A var iable name must :
• Be six char act er s or less for a scalar var iable
• Be five char act er s or less for a vect or var iable
• St ar t wit h an alphabet ic char act er (A – Z)
• Have subsequent alphanumer ic char act er s (A – Z, 0 – 9)
• Not begin wit h IZ or ZZ
3. In t he Cat egor y fr ame, use t he opt ion but t on t o select t he var iable cat egor y.
4. In t he Refer ence fr ame, select t he var iable t ype fr om t he list in t he Type field.
ASPEN PLUS displays t he ot her fields necessar y t o complet e t he var iable
definit ion.
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5. Click Close t o r et ur n t o t he Define sheet .
For mor e infor mat ion on accessing var iables, see Chapt er 18.
Ti ps Use t he Delet e but t on t o quickly delet e a var iable and all of t he fields
used t o define it . Use t he Edit but t on t o modify t he definit ion of a var iable in
t he Var iable Definit ion dialog box.
For mor e infor mat ion about accessing flowsheet var iables, see Chapt er 18. For
mor e infor mat ion about using t he Define sheet t o ident ify flowsheet var iables,
see Chapt er 19.
Identi fyi ng Mani pulated Flowsheet Vari ables
Use t he Var y sheet t o ident ify t he flowsheet var iables t o var y in gener at ing a
t able. You can only var y block input var iables, pr ocess feed st r eam var iables, and
ot her input var iables. You must specify values, or a r ange of values, for t he
var ied var iables.
You can manipulat e int eger var iables, such as t he feed locat ion of a dist illat ion
column. You can specify up t o five manipulat ed var iables.
To ident ify manipulat ed var iables and specify values:
1. On t he Sensit ivit y Input for m, click t he Var y sheet .
2. In t he Var iable Type field, select a var iable t ype.
ASPEN PLUS t akes you t o t he r emaining fields necessar y t o uniquely
ident ify t he flowsheet var iable.
3. Specify a list or r ange of values for t he manipulat ed var iable. You can ent er
one of t he following:
• List of values
• Lower limit , Upper limit , and number of equally spaced point s (# Point s)
• Lower limit , Upper limit , and incr ement bet ween point s (Incr )
You can ent er eit her a const ant or a For t r an expr ession.
4. You have t he opt ion of labeling t he var ied var iables for t he r epor t and t he
Result s Summar y sheet . Use t he Line1 t hr ough Line4 fields t o define t hese
labels.
5. To ident ify addit ional var iables, select New fr om t he list in t he Var iable
Number field. Repeat St eps 2 t hr ough 5.
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Chapter 20
ASPEN PLUS gener at es one r ow of t he t able for each combinat ion of var ied
var iable values. The number of possible combinat ions can be lar ge, r esult ing in
excessive comput er t ime and st or age r equir ement s. For example, 10 point s for
each of t he maximum of five var iables would r esult in 100,000 evaluat ions of t he
sensit ivit y block loop.
Each manipulat ed var iable must alr eady have been ent er ed as an input
specificat ion, or it must have a default value.
Defi ni ng Tabulated Vari ables
Use t he Tabulat e sheet for defining t he r esult s you want ASPEN PLUS t o
t abulat e, and supplying column headings.
To define t abulat ed var iables:
1. On t he Sensit ivit y Input for m, click t he Tabulat e sheet .
2. In t he Column Number field, ent er a column number .
3. In t he Tabulat ed Var iable or Expr ession field, ent er a var iable name or
For t r an expr ession.
ASPEN PLUS t abulat es t he var iable, or t he r esult of t he expr ession, for each
combinat ion of manipulat ed var iables.
To ensur e t hat you ent er accur at e var iable names, click t he r ight mouse
but t on. In t he popup menu, click Var iable List . The Defined Var iable List
window appear s. You can dr ag and dr op t he var iables fr om t he Defined
Var iable List t o t he For t r an sheet .
4. To ent er opt ional labels, click t he Table For mat but t on. In t he fir st four r ows,
supply column labels for any or all of t he columns of t abulat ed r esult s.
5. Use t he t wo Unit Labels r ows t o ent er unit s labels for t he t abulat ed r esult s.
If t he t abulat ed r esult s expr ession is ent er ed as a single var iable name on t he
Specificat ion sheet , ASPEN PLUS gener at es unit labels aut omat ically.
6. Click Close t o close t he Table For mat dialog box.
7. Repeat St eps 2 t hr ough 6 unt il you define all t he r esult s you want t o t abulat e.
Ther e is no limit .
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Rei ni ti ali zi ng Blocks and Streams
By default , ASPEN PLUS begins t he calculat ions for a new r ow using t he r esult s
of t he pr evious r ow. If blocks or r ecycle loops fail t o conver ge for some r ows, you
can specify t hat t he calculat ions ar e t o be r einit ialized for each r ow.
Rei ni ti ali zi ng Blocks
To r einit ialize blocks:
1. On t he Sensit ivit y Input for m, select t he Opt ional t ab.
2. In t he Blocks t o be Reinit ialized field, select eit her Include Specified Blocks or
Reinit ialize All Blocks.
3. If you choose Include Specified Blocks, select t he unit oper at ion blocks and/or
t he conver gence blocks t o be r einit ialized.
Rei ni ti ali zi ng Streams
To r einit ialize st r eams:
1. On t he Sensit ivit y Input for m, select t he Opt ional t ab.
2. On t he St r eams To Be Reinit ialized field select eit her Include Specified
St r eams or Reinit ialize All St r eams.
3. If you choose Include Specified St r eams, select t he st r eams t o be r einit ialized.
Enteri ng Opti onal Fortran Statements
You have t he opt ion of ent er ing For t r an st at ement s t o comput e t abulat ed r esult s
and t he var ied var iable r ange. Any var iable comput ed by a For t r an st at ement can
be used in expr essions on t he Tabulat e and Var y sheet s. For t r an st at ement s ar e
needed only if funct ions ar e t oo complex t o ent er on t hese sheet s.
You can ent er For t r an st at ement s:
• On t he For t r an sheet
• In your t ext edit or (for example, Not epad), and t hen copy and past e t hem ont o
t he For t r an sheet
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Usi ng the Sensi ti vi ty Input Fortran Sheet
To ent er execut able For t r an st at ement s on t he For t r an sheet :
1. On t he Sensit ivit y Input for m, click t he For t r an sheet .
2. Review t he r ules and r est r ict ions for in-line For t r an. For mor e infor mat ion,
see Chapt er 19.
3. Ent er your For t r an st at ement s.
To ensur e t hat you ent er accur at e var iable names, click t he r ight mouse
but t on. In t he popup menu, click Var iable List . The Defined Var iable List
window appear s. You can dr ag and dr op t he var iables fr om t he Defined
Var iable List t o t he For t r an sheet .
Fortran Declarati ons
Ent er For t r an declar at ions in t he same way as execut able For t r an st at ement s,
using t he Declar at ions sheet inst ead of t he For t r an sheet .
You can include any For t r an declar at ion in a Sensit ivit y block, including:
• COMMON definit ions
• DIMENSION definit ions
• Dat a t ype definit ions (INTEGER and REAL)
If a For t r an var iable meet s one of t hese cr it er ia, you should place it in a
COMMON:
• It is also used by anot her block.
• It s value must be r et ained fr om one it er at ion of a sensit ivit y block t o anot her .
For t r an var iables t hat you defined on t he Define sheet should not be declar ed on
t he Declar at ions sheet .
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Example for Tabulating Reaction Selectivity versus Reactor Temperature
Tabulat e t he effect of t emper at ur e in RGibbs block REACT on t he select ivit y of
component ESTER ver sus ETOH in t he r eact or out let . Assume t hat an init ial
specificat ion for t he t emper at ur e of block REACT has been ent er ed on t he
RGibbs Set up Specificat ions sheet .
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The select ivit y which is t he r at io of FESTER t o FALC can be ent er ed as a
For t r an expr ession FESTER/FALC on t he Tabulat e sheet .
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21 Design Specifications:
Feedback Control
Use design specificat ions as feedback cont r oller s in your simulat ion. This chapt er
descr ibes:
• What ar e design specificat ions?
• Cr eat ing design specificat ions
• Specifying t ar get ed var iables
• Specifying manipulat ed var iables
• Opt ional For t r an st at ement s
About Desi gn Speci fi cati ons
A design specificat ion set s t he value of a var iable t hat ASPEN PLUS would
ot her wise calculat e. For example, you may want t o specify a pr oduct st r eam pur it y
or t he per missible amount of an impur it y in a r ecycle st r eam. For each design
specificat ion, you ident ify a block input var iable, pr ocess feed st r eam var iable, or
ot her simulat ion input t o be manipulat ed (adjust ed) t o meet t he specificat ion. For
example, you might manipulat e a pur ge r at e t o cont r ol t he level of impur it ies in a
r ecycle st r eam. Design specificat ions can be used t o simulat e t he st eady st at e effect
of a feedback cont r oller .
When you use a design specificat ion, you specify a desir ed value for a flowsheet
var iable or some funct ion of flowsheet var iables. The flowsheet var iables used in
a design specificat ion ar e called sampled var iables. For each design specificat ion,
you must also select a block input var iable or pr ocess feed st r eam var iable t o be
adjust ed t o sat isfy t he design specificat ion. This var iable is called t he
manipulat ed var iable.
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The design specificat ion achieves it s object ive by manipulat ing an input var iable
specified by t he user . Quant it ies t hat ar e calculat ed dur ing t he simulat ion should
not be var ied dir ect ly. For example, t he st r eam flow r at e of a r ecycle st r eam
cannot be var ied; however , t he split fr act ion of an FSplit block wher e t he r ecycle
st r eam is an out let can be var ied. A design specificat ion can only manipulat e t he
value of one input var iable.
Design specificat ions cr eat e loops t hat must be solved it er at ively. By default
ASPEN PLUS gener at es and sequences a conver gence block for each design
specificat ion. You can over r ide t he default by ent er ing your own conver gence
specificat ions. For a complet e discussion of design specificat ion conver gence, see
Chapt er 17.
The value of t he manipulat ed var iable t hat is pr ovided in t he St r eam or Block
input is used as t he init ial est imat e. Pr oviding a good est imat e for t he
manipulat ed var iable will help t he design specificat ion conver ge in fewer
it er at ions. This is especially impor t ant for lar ge flowsheet s wit h sever al
int er r elat ed design specificat ions.
The object ive of t he specificat ion is t hat it equals t he calculat ed value (Specified
Value - Calculat ed Value = 0). The specificat ion can be any valid For t r an
expr ession involving one or mor e flowsheet quant it ies. Specificat ions must also
have a t oler ance wit hin which t he object ive funct ion r elat ion must be sat isfied.
Ther efor e, t he act ual equat ion t hat must be sat isfied is
| Specified Value - Calculat ed Value | < Toler ance
Ther e ar e no r esult s associat ed dir ect ly wit h a specificat ion ot her t han whet her
t he object ive funct ion equat ion was sat isfied or not . The final value of t he
manipulat ed an/or sampled var iables can be viewed dir ect ly on t he appr opr iat e
St r eam or Block r esult s sheet s. The summar y and it er at ion hist or y of t he
Conver gence block can be found by select ing t he Result s sheet of t he appr opr iat e
Conver gence block.
Defi ni ng a Desi gn Speci fi cati on
Ther e ar e five st eps involved in defining a design specificat ion:
1. Cr eat ing t he design specificat ion
2. Ident ifying t he sampled flowsheet var iables used in t he specificat ion.
3. Specifying t he t ar get value for a sampled var iable or some funct ion of
sampled var iables and a t oler ance.
4. Ident ifying a simulat ion input var iable t o be adjust ed t o achieve t he t ar get
value, and specifying t he limit s wit hin which it can be adjust ed.
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5. Ent er ing opt ional For t r an st at ement s.
Subsequent sect ions of t his chapt er descr ibe each of t hese st eps.
Creati ng a Desi gn Speci fi cati on
To cr eat e a design specificat ion:
1. Fr om t he Dat a menu, point t o Flowsheet ing Opt ions, t hen Design Specs.
In t he Design Specificat ion Object Manager , click New.
2. In t he Cr eat e New ID dialog box, ent er an ID or accept t he default , and click
OK.
The following sect ions descr ibe how t o complet e t he r equir ed sheet s.
Identi fyi ng Sampled Flowsheet Vari ables
Use t he Flowsheet ing Opt ions Design Spec Define sheet t o ident ify t he flowsheet
var iables used in t he design specificat ion and assign t hem var iable names. The
var iable name ident ifies t he flowsheet var iable on ot her design specificat ion
sheet s.
Use t he Define sheet t o ident ify a flowsheet var iable and assign it a var iable
name. When complet ing a Define sheet , specify t he var iables on t he Var iable
Definit ion dialog box. The Define sheet shows a concise summar y of all t he
accessed var iables, but you cannot modify t he var iables on t he Define sheet .
On t he Define sheet :
1. To cr eat e a new var iable, click t he New but t on.
or
To edit an exist ing var iable, select a var iable and click t he Edit but t on.
2. Type t he name of t he var iable in t he Var iable Name field. If you ar e edit ing
an exist ing var iable and want t o change t he var iable name, click t he r ight
mouse but t on on t he Var iable Name field. On t he popup menu, click Rename.
A var iable name must :
• Be six char act er s or less for a scalar var iable
• Be five char act er s or less for a vect or var iable
• St ar t wit h an alphabet ic char act er (A – Z)
• Have subsequent alphanumer ic char act er s (A – Z, 0 – 9)
• Not begin wit h IZ or ZZ
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3. In t he Cat egor y fr ame, use t he opt ion but t on t o select t he var iable cat egor y.
4. In t he Refer ence fr ame, select t he var iable t ype fr om t he list in t he Type field.
ASPEN PLUS displays t he ot her fields necessar y t o complet e t he var iable
definit ion.
5. Click Close t o r et ur n t o t he Define sheet .
See Chapt er 18, Accessing Flowsheet Var iables for mor e infor mat ion on accessing
var iables.
Ti p Use t he Delet e but t on t o quickly delet e a var iable and all of t he fields
used t o define it .
Ti p Use t he Edit but t on t o modify t he definit ion of a var i able in t he Var iable
Definit ion dialog box.
Enteri ng the Desi gn Speci fi cati on
To ent er t he design specificat ion:
1. On t he Design Spec for m, click t he Spec sheet .
2. In t he Spec field, ent er t he t ar get var iable or For t r an expr ession.
3. In t he Tar get field, specify t he t ar get value as a const ant or For t r an
expr ession.
4. In t he Toler ance field, ent er t he specificat ion t oler ance as a const ant or
For t r an expr ession.
The design specificat ion is:
S pec expression = Target expression
The design specificat ion is conver ged when:
– Tolerance < S pec expression – Target expression < Tolerance
If you need t o ent er mor e complex For t r an t han can be handled in a single
expr ession, you can ent er addit ional For t r an st at ement s. See Ent er ing Opt ional
For t r an St at ement s, t his chapt er .
Ti p To ensur e t hat you ent er accur at e var iable names, click t he r ight mouse
but t on on t he Spec, Tar get , or Toler ance field. In t he popup menu, click Var iable
List . The Defined Var iable List window appear s. You can dr ag and dr op t he
var iables fr om t he Defined Var iable List t o t he Spec sheet .
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Identi fyi ng the Mani pulated Vari able
Use t he Var y sheet t o ident ify t he manipulat ed var iable and specify it s limit s.
The limit s for manipulat ed var iables can be const ant s or funct ions of flowsheet
var iables.
To ident ify t he manipulat ed var iable and specify limit s:
1. On t he Design Spec for m, click t he Var y sheet
2. In t he Type field, select a var iable t ype.
ASPEN PLUS t akes you t o t he r emaining fields necessar y t o uniquely
ident ify t he flowsheet var iable.
3. In t he Lower field, ent er a const ant or For t r an expr ession as t he lower limit
for t he manipulat ed var iable.
4. In t he Upper field, ent er a const ant or For t r an expr ession as t he upper limit
for t he manipulat ed var iable.
You must have alr eady ent er ed t he manipulat ed var iable as an input
specificat ion, or it must have a default value. The init ial guess used for t he
manipulat ed var iable is t his specificat ion or t he default . You cannot manipulat e
int eger block input var iables, such as t he feed locat ion of a dist illat ion column.
If t he design specificat ion cannot be met because t he solut ion is out side t he limit
r ange, ASPEN PLUS chooses t he limit t hat most closely meet s t he specificat ion.
Enteri ng Opti onal Fortran Statements
You have t he opt ion of ent er ing any For t r an st at ement s needed t o comput e t he
design specificat ion t er ms or manipulat ed var iable limit s. Any var iable t hat is
comput ed by t he For t r an st at ement s can be used in t he expr essions on t he Spec
and Var y sheet s. For t r an st at ement s ar e needed only if t he funct ions involved
ar e t oo complex t o ent er on t he Spec and Var y sheet s.
You can ent er For t r an st at ement s:
• On t he For t r an sheet
• In your t ext edit or (for example, Not epad), and t hen copy and past e t hem ont o
t he For t r an sheet
Ent er For t r an declar at ions in t he same way as execut able For t r an st at ement s,
using t he Declar at ions sheet inst ead of t he For t r an sheet .
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You can include any For t r an declar at ions in a For t r an block, such as:
• Include st at ement s
• COMMON definit ions
• DIMENSION definit ions
• Dat a t ype definit ions (INTEGER and REAL)
If a For t r an var iable meet s one of t hese cr it er ia, you should place it in a
COMMON:
• It is also used by anot her block.
• It s value must be r et ained fr om one it er at ion of a For t r an block t o anot her .
For t r an var iables t hat you defined on t he Specificat ion sheet should not be
declar ed on t he Declar at ions sheet .
Usi ng the Fortran Sheet
To ent er execut able For t r an st at ement s on t he For t r an sheet :
1. On t he Design Spec for m, click t he For t r an sheet .
2. Use Help t o r eview r ules and r est r ict ions for in -line For t r an.
3. Ent er your For t r an st at ement s.
To ensur e t hat you ent er accur at e var iable names, click t he r ight mouse
but t on. In t he popup menu, click Var iable List . The Defined Var iable List
window appear s. You can dr ag and dr op t he var iables fr om t he Defined
Var iable List t o t he For t r an sheet .
Troubleshooti ng Desi gn Speci fi cati ons
If t he object ive funct ion was not sat isfied, t her e ar e a number of opt ions t o
consider :
• Check t o see t hat t he manipulat ed var iable is not at it s lower or upper bound.
• Ver ify t hat a solut ion exist s wit hin t he bounds specified for t he manipulat ed
var iable, per haps by per for ming a sensit ivit y analysis.
• Check t o ensur e t hat t he manipulat ed var iable does indeed affect t he value of
t he sampled var iable.
• Tr y pr oviding a bet t er st ar t ing est imat e for t he value of t he manipulat ed
var iable.
• Nar r owing t he bounds of t he manipulat ed var iable or loosening t he t oler ance
on t he object ive funct ion might help conver gence.
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• Tr y changing t he char act er ist ics of t he Conver gence block associat ed wit h t he
design specificat ion (st ep size, number of it er at ions, et c.)
• Make sur e t hat t he object ive funct ion does not have a flat r egion wit hin t he
r ange of t he manipulat ed var iable.
Example for Feedback Control of Reactor Selectivity
Manipulat e t he t emper at ur e of RGibbs block REACT t o cont r ol t he select ivit y of
component ESTER ver sus ETOH at a value of 2.50 +/- 0.01. This example
assumes t hat t emper at ur e was specified for block REACT on t he RGibbs Set up
Specificat ion sheet . The RGibbs specificat ion becomes t he init ial est imat e for t he
design specificat ion.
• The molar flow r at e of ESTER and of ETOH in st r eam PROD ar e t he sample
var iables. These var iables ar e called FESTER and FALC, r espect ively.
• The design specificat ion is FESTER/FALC = 2.50.
• The design specificat ion is sat isfied when | FESTER/FALC -2.50| < 0.01.
• For t r an expr essions such as FESTER/FALC can be used in any par t of t he
specificat ion expr ession: t he spec, t he t ar get or t he t oler ance.
• The r eact or t emper at ur e is t he manipulat ed var iable. The design specificat ion
conver gence block will find t he r eact or t emper at ur e t hat makes
FESTER/FALC=2.5.
• The t emper at ur e is specified in t he r eact or block just as if t her e wer e no
design specificat ion. The specified value is t he init ial est imat e used by t he
design specificat ion conver gence block.
• The design specificat ion conver gence block will not t r y a t emper at ur e less
t han 50F or gr eat er t han 150F, even if t he solut ion t o t he object ive funct ion
lies out side t his r ange. The limit s become alt er nat ive specificat ions if t he
design specificat ion cannot be achieved. The init ial est imat e ent er ed in t he
r eact or block lies wit hin t hese limit s.
• You do not have t o specify conver gence of t he design specificat ion. ASPEN
PLUS will aut omat ically gener at e a conver gence block t o conver ge t he
specificat ion.
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Example for Design Specification with Variable Tolerance and Limits
A design specificat ion designat es t hat t he inlet and out let ent r opies of a Heat er
block HX1 ar e equal. The t emper at ur e of HX1 is chosen as t he manipulat ed
var iable. Temper at ur e limit s cannot be set a pr ior i, but it is known t hat t he
isent r opic t emper at ur e will be wit hin 75
o
F of t he inlet t emper at ur e. The
t oler ance for t he specificat ion is a funct ion of t he ent r opy.
• The inlet and out let ent r opy and t he inlet t emper at ur e of t he block HX1 ar e
t he sample var iables. The ent r opy of t he inlet st r eam HX1-IN is called SIN.
The out let ent r opy of t he out let st r eam HX1-OUT is called SOUT. The
t emper at ur e of st r eam HX1-IN is called TIN.
• The design specificat ion set s t he inlet ent r opy SOUT equal t o t he inlet
ent r opy SIN.
• The t oler ance is specified as t he var iable TOL. TOL is specified as 0.0001
t imes t he absolut e value of t he ent r opy of t he inlet st r eam SIN on t he Design
Spec For t r an sheet .
• The design specificat ion is sat isfied when | SOUT - SIN| < TOL.
• The t emper at ur e is specified in t he Heat er block just as if t her e wer e no
design specificat ion. The specified value is t he init ial est imat e used by t he
design specificat ion conver gence block.
• The design specificat ion conver gence block will not t r y a t emper at ur e less
t han t he inlet t emper at ur e TIN - 75F or gr eat er t han TIN + 75F, even if t he
solut ion t o t he object ive funct ion lies out side t his r ange. The limit s become
alt er nat ive specificat ions if t he design specificat ion cannot be achieved. The
init ial est imat e ent er ed in t he r eact or block lies wit hin t hese limit s.
• You do not have t o specify conver gence of t he design specificat ion. ASPEN
PLUS will aut omat ically gener at e a conver gence block t o conver ge t he
specificat ion.
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Example for Adjusting the Standard Enthalpy of Formation to Achieve a
Desired Heat of Reaction
The heat of r eact ion for t he hydr ogenat ion of et hylene is known t o be -32700
cal/mol at 298 K. ASPEN PLUS pr edict s a value of -32570. Since it is possible t o
access physical pr oper t y par amet er s (see Chapt er 19, Accessing Var iables), a
design specificat ion is used t o adjust t he St andar d Ent halpy of For mat ion t o
achieve t he desir ed heat of r eact ion.
In ASPEN PLUS, t he heat of r eact ion is calculat ed as t he differ ence in ent halpy
of t he pur e component s. Since t he St andar d Ent halpy of For mat ion (pur e
component par amet er DHFORM) is used t o calculat e vapor and liquid
ent halpies, adjust ing DHFORM will similar ly adjust t he heat of r eact ion.
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22 Optimization
This chapt er includes infor mat ion on:
• About Opt imizat ion
• Recommended Pr ocedur e for Opt imizat ion
• Defining an Opt imizat ion Pr oblem
• About Const r aint s
• Ent er ing Opt ional For t r an St at ement s
• For t r an Declar at ions
• Conver gence of Opt imizat ion Pr oblems
• Tr oubleshoot ing Opt imizat ion Pr oblems
About Opti mi zati on
Use opt imizat ion t o maximize or minimize a user -specified object ive funct ion by
manipulat ing decision var iables (feed st r eam, block input , or ot her input
var iables).
The object ive funct ion can be any valid For t r an expr ession involving one or mor e
flowsheet quant it ies. The t oler ance of t he object ive funct ion is t he t oler ance of
t he conver gence block associat ed wit h t he opt imizat ion pr oblem.
You have t he opt ion of imposing equalit y or inequalit y const r aint s on t he
opt imizat ion. Equalit y const r aint s wit hin an opt imizat ion ar e similar t o design
specificat ions. The const r aint s can be any funct ion of flowsheet var iables
comput ed using For t r an expr essions or in-line For t r an st at ement s. You must
specify t he t oler ance of t he const r aint .
Tear st r eams and t he opt imizat ion pr oblem can be conver ged simult aneously or
separ at ely. If t hey ar e conver ged simult aneously, t he t ear st r eam is t r eat ed as an
addit ional const r aint .
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Convergence of Opti mi zati on Problems
ASPEN PLUS solves opt imizat ion pr oblems it er at ively. By default ASPEN PLUS
gener at es and sequences a conver gence block for t he opt imizat ion pr oblem. You
can over r ide t he conver gence default s, by ent er ing conver gence specificat ions on
Conver gence for ms. Use t he SQP and Complex met hods t o conver ge opt imizat ion
pr oblems. See Chapt er 17 for a complet e discussion of opt imizat ion conver gence.
The value of t he manipulat ed var iable t hat is pr ovided in t he St r eam or Block
input is used as t he init ial est imat e. Pr oviding a good est imat e for t he
manipulat ed var iable helps t he opt imizat ion pr oblem conver ge in fewer
it er at ions. This is especially impor t ant for opt imizat ion pr oblems wit h a lar ge
number of var ied var iables and const r aint s.
Ther e ar e no r esult s associat ed dir ect ly wit h an opt imizat ion pr oblem, except t he
object ive funct ion and t he conver gence st at us of t he const r aint s. You can view
t he final value of t he manipulat ed and/or sampled var iables eit her dir ect ly on t he
appr opr iat e St r eam or Block r esult s sheet s or summar ized on t he Result s
Manipulat ed Var iables sheet of t he conver gence block. To find t he summar y and
it er at ion hist or y of t he conver gence block, select t he Result s for m of t he
appr opr iat e Conver gence block.
Recommended Procedure for
Opti mi zati on
Opt imizat ion pr oblems can be difficult t o for mulat e and conver ge. It is impor t ant t o
have a good under st anding of t he simulat ion pr oblem befor e adding t he complexit y
of opt imizat ion.
The r ecommended pr ocedur e for cr eat ing an opt imizat ion pr oblem is:
1. St ar t wit h a simulat ion (inst ead of st ar t ing wit h opt imizat ion). Ther e ar e a
number of r easons for t his appr oach:
• It is easier t o det ect flowsheet er r or s in a simulat ion.
• You can det er mine r easonable specificat ions.
• You can det er mine a r easonable r ange of decision var iables.
• You can get a good est imat e for t he t ear st r eams.
2. Per for m sensit ivit y analysis befor e opt imizat ion, t o find appr opr iat e decision
var iables and t heir r anges.
3. Evaluat e t he solut ion using sensit ivit y analysis, t o find out if t he opt imum is
br oad or nar r ow.
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Chapter 22
Defi ni ng an Opti mi zati on Problem
Define an opt imizat ion pr oblem by:
1. Cr eat ing t he opt imizat ion pr oblem.
2. Ident ifying t he sampled flowsheet var iables used in t he object ive funct ion .
3. Specifying t he object ive funct ion for a sampled var iable, or some funct ion of
sampled var iables, and ident ify t he const r aint s associat ed wit h t he pr oblem.
4. Ident ifying t he simulat ion input var iables t o be adjust ed t o maximize or
minimize t he object ive funct ion, and specify t he limit s wit hin which t hey can
be adjust ed.
5. Ent er ing opt ional For t r an st at ement s.
6. Defining t he const r aint s for t he opt imizat ion pr oblem.
Creati ng an Opti mi zati on Problem
To cr eat e an opt imizat ion pr oblem:
1. Fr om t he Dat a menu, point t o Model Analysis Tools, t hen Opt imizat ion.
2. In t he Opt imizat ion Object Manager , click New.
3. In t he Cr eat e New ID dialog box, ent er an ID (or accept t he default ID) and
click OK.
Identi fyi ng Sampled Flowsheet Vari ables
Use t he Model Analysis Opt imizat ion Define sheet t o ident ify t he flowsheet
var iables used in set t ing up t he opt imizat ion pr oblem, and assign t hem var iable
names. The var iable name ident ifies t he flowsheet var iable t hat you can use
when defining t he object ive funct ion, specifying bounds for t he manipulat ed
vair ables, or wr it ing For t r an st at ement s.
Use t he Define sheet t o ident ify a flowsheet var iable and assign it a var iable
name. When complet ing a Define sheet , specify t he var iables on t he Var iable
Definit ion dialog box. The Define sheet shows a concise summar y of all t he
accessed var iables, but you cannot modify t he var iables on t he Define sheet .
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Optimization
On t he Define sheet :
1. To cr eat e a new var iable, click t he New but t on.
or
To edit an exist ing var iable, select a var iable and click t he Edit but t on.
2. Type t he name of t he var iable in t he Var iable Name field. If you ar e edit ing
an exist ing var iable and want t o change t he var iable name, click t he r ight
mouse but t on on t he Var iable Name field. On t he popup menu, click Rename.
A var iable name must :
• Be six char act er s or less for a scalar var iable
• Be five char act er s or less for a vect or var iable
• St ar t wit h an alphabet ic char act er (A – Z)
• Have subsequent alphanumer ic char act er s (A – Z, 0 – 9)
• Not begin wit h IZ or ZZ
3. In t he Cat egor y fr ame, use t he opt ion but t on t o select t he var iable cat egor y.
4. In t he Refer ence fr ame, select t he var iable t ype fr om t he list in t he Type field.
ASPEN PLUS displays t he ot her fields necessar y t o complet e t he var iable
definit ion.
5. Click Close t o r et ur n t o t he Define sheet .
See Chapt er 18, Accessing Flowsheet Var iables for mor e infor mat ion on accessing
var iables.
Ti p Use t he Delet e but t on t o quickly delet e a var iable and all of t he fields used
t o define it .
Ti p Use t he Edit but t on t o modify t he definit ion of a var iable in t he Var iable
Definit ion dialog box.
Enteri ng the Objecti ve Functi on
If any const r aint s ar e associat ed wit h t he opt imizat ion, define t hem befor e you
specify t he Object ive funct ion. For mor e infor mat ion, see Defining Const r aint s,
t his chapt er .
To ent er t he object ive funct ion for t he opt imizat ion pr oblem and ident ify t he
const r aint s:
1. On t he Opt imizat ion for m, click t he Object ive & Const r aint s t ab.
2. Select eit her Maximize or Minimize.
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Chapter 22
3. In t he Object ive Funct ion field, ent er t he t ar get ed var iable or For t r an
expr ession.
To ensur e t hat you ent er accur at e var iable names, click t he r ight mouse
but t on. In t he popup menu, click Var iable List . The Defined Var iable List
window appear s. You can dr ag and dr op t he var iables fr om t he Defined
Var iable List t o t he Object ive Funct ion field.
4. Select t he const r aint s t o be associat ed wit h t he opt imizat ion, using t he ar r ow
but t ons t o move t hem fr om t he Available Const r aint s list t o t he Select ed
Const r aint s list .
If you need t o ent er mor e complex For t r an t han can be handled in a single
expr ession, you can ent er addit ional For t r an st at ement s. For mor e infor mat ion,
see Ent er ing Opt ional For t r an St at ement s, t his chapt er .
Identi fyi ng the Mani pulated Vari able
Use t he Var y sheet t o ident ify t he manipulat ed var iables and specify t heir limit s.
The limit s for manipulat ed var iables can be const ant s or funct ions of flowsheet
var iables.
To ident ify t he manipulat ed var iable and specify limit s:
1. On t he Opt imizat ion for m, click t he Var y t ab.
2. In t he Var iable Number field, click on t he down ar r ow and select <new>.
3. In t he Type field, select a var iable t ype.
ASPEN PLUS t akes you t o t he r emaining fields necessar y t o uniquely
ident ify t he flowsheet var iable. For mor e infor mat ion on accessing var iables,
see Chapt er 18.
4. In t he Lower field, ent er a const ant or For t r an expr ession as t he lower limit
for t he manipulat ed var iable.
5. In t he Upper field, ent er a const ant or For t r an expr ession as t he upper limit
for t he manipulat ed var iable.
6. You can label t he decision var iables for t he r epor t and t he Result s for m. Use
t he Line 1 t o Line 4 fields t o define t hese labels.
7. Repeat st eps 2 t hough 6 unt il you ident ify all manipulat ed var iables.
You must have alr eady ent er ed t he manipulat ed var iable as an input
specificat ion, or it must have a default value. The init ial guess used for t he
manipulat ed var iable is eit her t his specificat ion or t he default . You cannot
manipulat e int eger block input var iables, such as t he feed locat ion of a
dist illat ion column.
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About Constrai nts
You can choose t o specify equalit y and inequalit y const r aint s for opt imizat ion
pr oblems. Equalit y const r aint s ar e t he same as design specificat ions in non-
opt imizat ion pr oblems. Supply an ID for each const r aint you define. Const r aint IDs
ident ify const r aint s on t he Opt imizat ion sheet s.
Defi ni ng Constrai nts
Define a const r aint by:
1. Cr eat ing t he const r aint .
2. Ident ifying t he sampled flowsheet var iables used in t he const r aint .
3. Specifying t he const r aint expr ession.
4. Ensur ing t he const r aint has been select ed on t he Opt imizat ion Object ive &
Const r aint s sheet .
Creati ng Constrai nts
To cr eat e a const r aint pr oblem:
1. Fr om t he Dat a menu, point t o Model Analysis Tools, t hen Const r aint .
2. In t he Const r aint Object Manager , click New.
3. In t he Cr eat e New ID dialog box, ent er an ID (or accept t he default ID) and
click OK.
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Chapter 22
Identi fyi ng Sampled Flowsheet Vari ables for
Constrai nts
Use t he ModelAnalysis Const r aint Define sheet t o ident ify t he flowsheet
var iables used in t he opt imizat ion pr oblem and assign t hem var iable names. The
var iable name ident ifies t he flowsheet var iable t hat you can use on t he Spec and
For t r an sheet s.
Use t he Define sheet t o ident ify a flowsheet var iable and assign it a var iable
name. When complet ing a Define sheet , specify t he var iables on t he Var iable
Definit ion dialog box. The Define sheet shows a concise summar y of all t he
accessed var iables, but you cannot modify t he var iables on t he Define sheet .
On t he Define sheet :
1. To cr eat e a new var iable, click t he New but t on.
- or -
To edit an exist ing var iable, select a var iable and click t he Edit but t on.
2. Type t he name of t he var iable in t he Var iable Name field. If you ar e edit ing
an exist ing var iable and want t o change t he var iable name, click t he r ight
mouse but t on on t he Var iable Name field. On t he popup menu, click Rename.
A var iable name must :
• Be six char act er s or less for a scalar var iable
• Be five char act er s or less for a vect or var iable
• St ar t wit h an alphabet ic char act er (A – Z)
• Have subsequent alphanumer ic char act er s (A – Z, 0 – 9)
• Not begin wit h IZ or ZZ
3. In t he Cat egor y fr ame, use t he opt ion but t on t o select t he var iable cat egor y.
4. In t he Refer ence fr ame, select t he var iable t ype fr om t he list in t he Type field.
ASPEN PLUS displays t he ot her fields necessar y t o complet e t he var iable
definit ion.
5. Click Close t o r et ur n t o t he Define sheet .
See Chapt er 18, Accessing Flowsheet Var iables for mor e infor mat ion on accessing
var iables.
Ti p Use t he Delet e but t on t o quickly delet e a var iable and all of t he fields used
t o define it .
Ti p Use t he Edit but t on t o modify t he definit ion of a var iable in t he Var iable
Definit ion dialog box.
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Optimization
Speci fyi ng the Constrai nt Expressi on
You need t o specify t he const r aint as a funct ion of t he sampled var iable and
supply a t oler ance on t he const r aint .
Const r aint funct ions ar e defined as follows:
• For equalit y const r aint s:
-tolerance < expression1 - expression2 < tolerance
• For less t han or equal t o inequalit y const r aint s:
expression1 - expression2 < tolerance
• For gr eat er t han or equal t o inequalit y const r aint s:
expression1 - expression2 > tolerance
To specify a const r aint :
1. On t he Const r aint for m, click t he Spec t ab.
2. In t he t wo Const r aint expr ession specificat ion fields, ent er expr ession1 and
expr ession2, as const ant s or For t r an expr essions.
To ensur e t hat you ent er accur at e var iable names, click t he r ight mouse
but t on. In t he popup menu, click Var iable List . The Defined Var iable List
window appear s. You can dr ag and dr op t he var iables fr om t he Defined
Var iable List t o t he fields on t he Spec for m.
3. Select Equal t o, Less t han or equal t o, or Gr eat er t han or equal t o, for t he
specificat ion.
4. In t he Toler ance field, ent er t he const r aint t oler ance as a const ant or as a
For t r an expr ession.
5. If t he const r aint is a vect or , check t he This is a Vect or Const r aint box, and
specify t he element s of t he vect or t hat should be used.
If you need t o ent er mor e complex For t r an t han can be handled in a single
expr ession, you can ent er addit ional For t r an st at ement s on t he Const r aint
For t r an sheet . (See Opt ional For t r an St at ement s, t his chapt er .)
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Chapter 22
Enteri ng Opti onal Fortran Statements
You have t he opt ion of ent er ing any For t r an st at ement s needed t o comput e t he
opt imizat ion object ive funct ion t er ms or manipulat ed var iable limit s. Any var iable
comput ed by t he For t r an st at ement s can be used in t he expr essions on t he
following sheet s:
• Opt imizat ion Object ive & Const r aint
• Opt imizat ion Var y
• Const r aint Spec
For t r an st at ement s ar e needed only if t he funct ions involved ar e t oo complex t o
ent er on t hese sheet s.
You can ent er For t r an st at ement s:
• On t he For t r an sheet
• In your t ext edit or (for example, Not epad), and t hen copy and past e t hem ont o
t he For t r an sheet .
Usi ng the Fortran Sheet
To ent er execut able For t r an st at ement s on t he For t r an sheet :
1. On t he Opt imizat ion or Const r aint for m, click t he For t r an t ab.
2. Review t he r ules and r est r ict ions for in-line For t r an. For mor e infor mat ion,
see Chapt er 19.
3. Ent er your For t r an st at ement s.
To ensur e t hat you ent er accur at e var iable names, click t he r ight mouse
but t on. In t he popup menu, click Var iable List . The Defined Var iable List
window appear s. You can dr ag and dr op t he var iables fr om t he Defined
Var iable List t o t he For t r an sheet .
Fortran Declarati ons
You ent er For t r an declar at ions in t he same way as execut able For t r an
st at ement s, using t he Declar at ions sheet inst ead of t he For t r an sheet .
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Optimization
You can include any For t r an declar at ions in an opt imizat ion pr oblem, including:
• COMMON definit ions
• DIMENSION definit ions
• Dat a t ype definit ions (INTEGER and REAL)
If a For t r an var iable meet s one of t hese cr it er ia, you should place it in a
COMMON:
• It is also used by anot her block.
• It s value must be r et ained fr om one it er at ion of an opt imizat ion pr oblem t o
anot her .
For t r an var iables t hat you defined on t he Define sheet should not be declar ed on
t he Declar at ions sheet .
Convergence of Opti mi zati on Problems
Algor it hms for solving pr ocess opt imizat ion pr oblems can be divided int o t wo
cat egor ies:
Path Method Information
Feasible Requires that tear streams and equality constraints (design specifications), if any, be converged
at each iteration of the optimization.
Infeasible Can converge tear streams, equality constraints, and inequality constraints simultaneously with
the optimization problem.
Two opt imizat ion algor it hms ar e available in ASPEN PLUS:
• The COMPLEX met hod
• The SQP met hod
For mor e infor mat ion, see Chapt er 17.
COMPLEX Method
The COMPLEX met hod uses t he well-known Complex algor it hm, a feasible pat h
“black-box” pat t er n sear ch. The met hod can handle inequalit y const r aint s and
bounds on decision var iables. Equalit y const r aint s must be handled as design
specificat ions. You must use separ at e conver gence blocks t o conver ge any t ear
st r eams or design specificat ions.
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Chapter 22
The COMPLEX met hod fr equent ly t akes many it er at ions t o conver ge, but does
not r equir e numer ical der ivat ives. It has been widely used for all kinds of
opt imizat ion applicat ions for many year s, and offer s a well-est ablished and
r eliable opt ion for opt imizat ion conver gence.
Sequenti al Quadrati c Programmi ng (SQP) Method
The SQP met hod is a st at e-of-t he-ar t , quasi-Newt on nonlinear pr ogr amming
algor it hm. It can conver ge t ear st r eams, equalit y const r aint s, and inequalit y
const r aint s simult aneously wit h t he opt imizat ion pr oblem. The SQP met hod
usually conver ges in only a few it er at ions but r equir es numer ical der ivat ives for
all decision and t ear var iables at each it er at ion.
The SQP met hod as implement ed in ASPEN PLUS includes a novel feat ur e: t he
t ear st r eams can be par t ially conver ged using Wegst ein, each opt imizat ion
it er at ion and dur ing line sear ches. This usually st abilizes conver gence, and can
r educe t he over all number of it er at ions.
You can specify t he number of Wegst ein passes. Choosing a lar ge value
effect ively makes SQP a feasible pat h (but not a black-box) met hod. The
ASPEN PLUS default is t o per for m t hr ee Wegst ein passes.
You can also use t he SQP met hod as a black-box or par t ial black-box met hod, by
conver ging t ear st r eams and design specificat ions as an inside loop t o t he
opt imizat ion pr oblem (using separ at e Conver gence blocks). This r educes t he
number of decision var iables. The t r ade-off is t he number of der ivat ive
evaluat ions, ver sus t he t ime r equir ed per der ivat ive evaluat ion. Whet her SQP is
t he met hod of choice depends on your opt imizat ion pr oblem.
The default opt imizat ion conver gence pr ocedur e in ASPEN PLUS is t o conver ge
t ear st r eams and t he opt imizat ion pr oblem simult aneously, using t he SQP
met hod.
Troubleshooti ng Opti mi zati on Problems
The conver gence of an opt imizat ion pr oblem can be sensit ive t o t he init ial values of
t he manipulat ed var iables. The opt imizat ion algor it hm only finds local maxima
and minima in t he object ive funct ion. Alt hough it occur s r ar ely it is possible t o
obt ain a differ ent maximum or minimum in t he object ive funct ion by st ar t ing at a
differ ent point in t he solut ion space.
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Optimization
When an object ive funct ion is not sat isfied, t her e ar e a number of opt ions t o
consider :
1. Make sur e t he object ive funct ion does not have a flat r egion wit hin t he r ange
of a manipulat ed var iable. Avoid t he use of object ive funct ions and
const r aint s t hat cont ain discont inuit ies.
2. Linear ize t he const r aint s t o t he ext ent possible.
3. If t he er r or impr oves init ially, but t hen levels off, t he der ivat ives calculat ed
ar e sensit ive t o st ep size. Some t hings t o t r y ar e:
• Tight en t oler ances of unit oper at ion and conver gence blocks wit hin t he
opt imizat ion conver gence loop. The opt imizat ion t oler ance should be equal
t o t he squar e r oot of t he block t oler ances. For example, if t he opt imizat ion
t oler ance is 10
-3
, t hen t he block t oler ances should be 10
-6
.
• Adjust t he st ep size for bet t er accur acy. The st ep size should be equal t o
t he squar e r oot of t he inner t oler ances.
• Check t o see t hat t he manipulat ed var iable is not at it s lower or upper
bound.
• Disable t he Use Result s fr om Pr evious Conver gence Pass opt ion on t he
BlockOpt ions Simulat ionOpt ions sheet for blocks wit hin t he opt imizat ion
conver gence loop. You can also specify t his globally on t he Set up
Simulat ionOpt ions Calculat ions sheet
4. Check t o ensur e t hat t he manipulat ed var iables affect t he value of t he
object ive funct ion and/or t he const r aint s, per haps by per for ming a sensit ivit y
analysis.
5. Pr ovide a bet t er st ar t ing est imat e for t he values of t he manipulat ed
var iables.
6. Nar r owing t he bounds of t he manipulat ed var iables or loosening t he t oler ance
on t he object ive funct ion might help conver gence.
7. Modify t he par amet er s of t he conver gence block associat ed wit h t he
opt imizat ion (st ep size, number of it er at ions, et c.)
Example for Maximizing Product Value
The value of a r eact or pr oduct st r eam is a funct ion of t he flow r at e of t he desir ed
pr oduct , P, and t he undesir ed bypr oduct , G.
Value = P - 30 * G
Opt imizat ion is used t o find t he r eact ion t emper at ur e t hat maximizes t he
pr oduct value.
• The molar flow r at e of component s P and G in st r eam PROD ar e t he sampled
var iables for t he opt imizat ion. These var iables ar e called P and G,
r espect ively.
• The opt imizat ion object ive funct ion is ( P - 30*G ).
• You can use For t r an expr essions, such as ( P - 30*G ) in any par t of t he
opt imizat ion pr oblem.
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Chapter 22
• The r eact or t emper at ur e is t he manipulat ed var iable. The opt imizat ion
conver gence block finds t he r eact or t emper at ur e t hat makes ( P - 30*G ) a
maximum.
• The manipulat ed var iable is specified in t he r eact or block, just as if t her e
wer e no opt imizat ion. The specified value is t he init ial est imat e used by t he
opt imizat ion conver gence block.
• The opt imizat ion conver gence block will not t r y a t emper at ur e less t han 300F
or gr eat er t han 400F, even if t he maximum of t he object ive funct ion lies
out side t his r ange.
• You do not have t o specify conver gence of t he opt imizat ion. ASPEN PLUS
aut omat ically gener at es a conver gence block t o conver ge t he opt imizat ion.
• This opt imizat ion pr oblem does not have any const r aint s associat ed wit h it .
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Chapter 22
Example for Maximizing Operating Margin
The value of a pr ocess is calculat ed as t he value of t he pr oduct and t he
bypr oduct , minus t he cost of t he r aw mat er ial, and minus t he cost of st eam for
t he r eact or . The For t r an sheet is used t o calculat e t he cost funct ion:
C
C CPROD = PRICE OF PRODUCT, $/LB
CPROD = 1.30
C
C CBYPR = PRICE OF BYPRODUCT, $/LB
CBYPR = 0.11
C
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Optimization
C CFEED = PRICE OF FEED, $/LB
CFEED = .20
C
C CSTEAM = COST OF STEAM, $/MMBTU
CSTEAM = 4.00
C
C COST FUNCTION
CFUNC = CPROD * P + CBYPR * G - CFEED * A - CSTEAM * Q /1D6
Ther e ar e t wo const r aint s:
• Maximum dut y for t he r eact or
• Minimum pr oduct pur it y.
Opt imizat ion is used t o find t he r eact ion t emper at ur e and t he feed flow r at e t hat
maximizes t he cost funct ion.
• The molar flow r at e of P and of G in st r eam PROD, t he molar flow r at e of A in
st r eam FEED and t he r eact or dut y ar e t he sampled var iables for t he
opt imizat ion. These var iables ar e called P, G, A, and Q, r espect ively.
• The opt imizat ion pr oblem is conver ged when CFUNC is at a maximum.
• Ther e ar e t wo manipulat ed var iables: t he r eact or t emper at ur e and t he flow
r at e for t he r eact ant A in t he feed. The opt imizat ion conver gence block finds
t he combinat ion of values t hat makes CFUNC a maximum subject t o t he
const r aint s.
• The For t r an sheet is used t o calculat e t he cost funct ion CFUNC.
• The manipulat ed var iables ar e specified in t he blocks just as if t her e wer e no
opt imizat ion. The specified value is t he init ial est imat e used by t he
opt imizat ion conver gence block.
• You do not have t o specify conver gence of t he opt imizat ion. ASPEN PLUS
aut omat ically gener at es a conver gence block t o conver ge t he opt imizat ion
pr oblem.
• Ther e ar e t wo const r aint s associat ed wit h t he opt imizat ion pr oblem. They
ar e called DUTY and PURITY.
• The const r aint DUTY is sat isfied when t he r eact or dut y is less t han or equal
t o 3 MMbt u/hr .
• The const r aint PURITY is sat isfied when mole fr act ion of P in t he st r eam
PROD is gr eat er or equal t o t han 0.9.
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On t he Opt imizat ion sheet s:
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On t he DUTY const r aint sheet s:
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On t he PURITY const r aint for m:
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y y y y
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Chapter 23
23 Fitting a Simulation Model
to Data
You can fit ASPEN PLUS simulat ion models t o plant or labor at or y dat a using
Dat a-Fit . You pr ovide one or mor e set s of measur ed dat a for input and r esult s
var iables of a simulat ion model. Dat a-Fit adjust s (or est imat es) input par amet er s
t o find t he best fit of t he model t o t he dat a. If you want Dat a-Fit t o r econcile
measur ed dat a for input var iables t o mat ch t he fit t ed model, it can do t his
simult aneously.
Dat a-Fit minimizes t he weight ed sum of squar es of t he differ ences bet ween t he
measur ed dat a and t he model pr edict ion. In st at ist ical t er ms, Dat a-Fit per for ms
eit her or dinar y least squar es or maximum likelihood (er r or s-in-var iables)
est imat ion.
This chapt er discusses:
• Types of Dat a-Fit applicat ions
• Defining a Dat a-Fit pr oblem
• Cr eat ing Point -Dat a set s
• Cr eat ing Pr ofile-Dat a dat a set s
• Defining Dat a-Fit r egr ession cases
• Ensur ing well-for mulat ed Dat a-Fit pr oblems
• Analyzing conver gence pr oblems
• Examining r esult s
Two compr ehensive examples ar e given.
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Types of Data-Fi t Appli cati ons
Dat a-Fit applicat ions fall int o t wo main cat egor ies.
In t he fir st t ype of applicat ion, Dat a-Fit det er mines coefficient s for ASPEN PLUS
user or built -in kinet ics models fr om labor at or y kinet ics dat a. For example, given
dat a for concent r at ion ver sus t ime at one or mor e t emper at ur e, Dat a-Fit
det er mines coefficient s of t he power law kinet ics model.
In t he second t ype of applicat ion, Dat a-Fit mat ches an ASPEN PLUS simulat ion
t o plant dat a as t he fir st st ep in a simulat ion st udy. For example, given one or
mor e set s of dist illat ion column feed and pr oduct measur ement s, Dat a-Fit finds
t he column efficiency t hat best fit s t he measur ement s. At t he same t ime, Dat a-
Fit can:
• Adjust t he measur ement s t o mat ch t he fit t ed model
• Est imat e missing feed or pr oduct measur ement s
• Help ident ify poor measur ement s
Dat a-Fit is designed for off-line use in developing an ASPEN PLUS simulat ion
model t hat mat ches available dat a. Dat a-Fit is not designed for online plant dat a
r econciliat ion applicat ions.
Defi ni ng a Data-Fi t Problem
Fit t ing a simulat ion model t o dat a involves t hr ee major st eps:
1. Cr eat ing base-case ASPEN PLUS model.
For example, t o fit concent r at ion ver sus t ime kinet ics dat a, cr eat e an RBat ch
model. The kinet ics model coefficient s you ent er for RBat ch using t he
React ions for ms become init ial est imat es for t he Dat a-Fit pr oblem.
2. Cr eat ing one or mor e Dat a-Fit dat a set s.
Use this Data Set type To fit
POINT-DATA
• One or more steady-state experiments or operating points
• Initial charge and final products of a batch reactor, but not intermediate time points
• Feeds and products of a plug flow reactor, but not points along the length of the reactor
PROFILE-DATA
• Time series data for a batch reactor
• Measurements along the length of a plug flow reactor
3. Defining r egr ession cases. Specify Dat a-Fit cases and input par amet er s t o be
est imat ed. See Defining Dat a-Fit Regr ession Cases, t his chapt er .
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Creati ng Poi nt-Data Data Sets
To cr eat e a Point -Dat a dat a set :
1. Fr om t he Dat a menu, point t o Model Analysis Tools, t hen Dat a Fit .
2. On t he left pane of t he Dat a Br owser , select Dat a-Set
3. In t he Dat a-Set Object Manager , click New.
4. In t he Cr eat e New ID dialog box, ent er an ID or accept t he default ID.
5. In t he Select Type list , select Point -Dat a and click on OK.
6. On t he Define sheet , ident ify t he flowsheet var iables for which you have
measur ement s (see Ident ifying Flowsheet Var iables, t his chapt er ).
7. On t he Dat a sheet , ent er t he measur ed dat a (see Ent er ing t he Measur ed
Point -Dat a, t his chapt er ).
Identi fyi ng Flowsheet Vari ables
You must ident ify t he flowsheet var iables for which you have measur ement s. Use
t he Dat a-Fit Dat a-Set Define sheet t o ident ify t he flowsheet var iables used in t he
dat a set and assign t hem var iable names. The var iable name ident ifies t he
flowsheet var iable on ot her dat a set sheet s.
Use t he Define sheet t o ident ify a flowsheet var iable and assign it a var iable
name. When complet ing a Define sheet , specify t he var iables on t he Var iable
Definit ion dialog box. The Define sheet shows a concise summar y of all t he
accessed var iables, but you cannot modify t he var iables on t he Define sheet .
On t he Define sheet :
1. To cr eat e a new var iable, click t he New but t on.
or
To edit an exist ing var iable, select a var iable and click t he Edit but t on.
2. Type t he name of t he var iable in t he Var iable Name field. If you ar e edit ing
an exist ing var iable and want t o change t he var iable name, click t he r ight
mouse but t on on t he Var iable Name field. On t he popup menu, click Rename.
A var iable name must :
• Be six char act er s or less for a scalar var iable
• Be five char act er s or less for a vect or var iable
• St ar t wit h an alphabet ic char act er (A – Z)
• Have subsequent alphanumer ic char act er s (A – Z, 0 – 9)
• Not begin wit h IZ or ZZ
3. In t he Cat egor y fr ame, use t he opt ion but t on t o select t he var iable cat egor y.
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4. In t he Refer ence fr ame, select t he var iable t ype fr om t he list in t he Type field.
ASPEN PLUS displays t he ot her fields necessar y t o complet e t he var iable
definit ion.
5. Click Close t o r et ur n t o t he Define sheet .
See Chapt er 18, Accessing Flowsheet Var iables for mor e infor mat ion on accessing
var iables.
Ti p Use t he Delet e but t on t o quickly delet e a var iable and all of t he fields
used t o define it .
Ti p Use t he Edit but t on t o modify t he definit ion of a var iable in t he Var iable
Definit ion dialog box.
Types of Flowsheet Vari ables
You must ident ify t he flowsheet var iables for which you have measur ement s. You
can also ident ify r esult s var iables for which you have no measur ement s.
ASPEN PLUS will est imat e t he r esult s var iables and t abulat e t hem for each
dat a point .
In Dat a-Fit , you cannot access vect or s. You must access each st r eam var iable or
each component in a composit ion vect or as a differ ent scalar var iable.
Always access feed st r eam composit ions as mole, mass, or st andar d volume
component flows. Do not access t hem as fr act ions. This avoids any pr oblems wit h
nor malizing fr act ions.
You can access bot h input values and r esult s values for cer t ain flowsheet
var iables. For example, t he condenser dut y of a RadFr ac block can be accessed
eit her as t he input var iable Q1 or t he r esult s var iable COND-DUTY. The r eboiler
dut y can be accessed as t he input var iable QN or as t he r esult s var iable REB-
DUTY. Select eit her t he input or r esult s var iable as follows:
Is the measured variable specified as an input
in the base case simulation?
Then select
Yes The input variable
No The results variable
For example, suppose:
• Your base-case model consist s of a RadFr ac block wit h Reflux Rat io and
Condenser Dut y specified.
• The dat a you want t o fit includes r eboiler and condenser dut y.
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You must select t he r esult s var iable REB-DUTY for t he r eboiler dut y, since it is
not specified as an input in t he base-case model. You must select t he input
var iable Q1 for t he condenser dut y, since it is specified as an input in t he base-
case model.
If you want t o r econcile t he measur ement for Q1, pr ovide a non-zer o st andar d
deviat ion. If you do not want t o r econcile it , pr ovide a zer o st andar d deviat ion.
Enteri ng the Measured Poi nt-Data
Use t he Dat a-Fit Dat a-Set Dat a sheet t o ent er measur ed dat a.
For each measur ed var iable:
1. On t he Dat a-Fit Dat a-Set for m, click t he Dat a t ab.
2. Specify whet her t he var iable is a simulat ion Input or Result for t he Dat a-Fit
pr oblem.
Specify these variables As
Measured feed stream Input
Measured product stream Result
Measured variables that were accessed as input variables
on the Define sheet
Input
All other measured variables Result
Note Int er mediat e st r eam var iables ar e usually r esult s. However , when a
Dat a-Fit pr oblem spans only a subset of t he flowsheet , you must specify
int er mediat e st r eams t hat ar e inlet s t o t he Dat a-Fit subpr oblem as input s.
3. Specify a st andar d deviat ion for t he measur ement in t he fir st r ow of t he dat a
t able.
4. Ent er one or mor e dat a point s (r ows in t he t able). If a measur ement is not
available for a Result var iable, leave it s Dat a field blank. Dat a-Fit will
est imat e it . You must always ent er a value for an Input var iable.
You can int r oduce a new st andar d deviat ion r ow at any t ime. It will apply t o
subsequent dat a point s.
Standard Devi ati on
The st andar d deviat ion is t he level of uncer t aint y in t he measur ement . You can
ent er it as an absolut e or per cent er r or (append a per cent sign (%) t o t he value).
St at ist ically det er mined st andar d deviat ions ar e seldom available. It is enough t o
supply an appr oximat e “expect ed er r or ,” est imat ed fr om exper iences or
inst r ument specificat ions. Each r esidual (measur ement — model pr edict ion)
t er m in t he sum of squar es funct ion is weight ed by 1/(st andar d deviat ion
2
).
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You must specify a st andar d deviat ion gr eat er t han zer o for each r esult s var iable
t o be fit . If a zer o value is ent er ed for st andar d deviat ion, t hat r esult s var iable is
not included in t he r egr ession.
For input s, a st andar d deviat ion gr eat er t han zer o invokes maximum likelihood
(er r or s-in-var iables) est imat ion:
If the standard deviation for an input
variable is
Then ASPEN PLUS
Zero Treats the measurement as exact and Data-Fit does not adjust it
Greater than zero Adjusts (reconciles) the measurement, along with results measurements, to match the
fitted model
Note Reconciling inputs can increase solution time significantly, since each reconciled
input is treated as a decision variable by the least squares algorithm
Creati ng Profi le-Data Sets
To cr eat e a Pr ofile-Dat a dat a set :
1. On t he Dat a menu, select Model Analysis Tools, t hen Dat a Fit .
2. On t he left pane of t he Dat a Br owser , select Dat a-Set
3. In t he Dat a-Set Object Manager , click New.
4. In t he Cr eat e New ID dialog box, ent er an ID or accept t he default ID.
5. In t he Select Type list , select Pr ofile-Dat a and click on OK.
6. On t he Define sheet , ident ify t he flowsheet var iables for which you have
measur ement s (see Ident ifying Pr ofile Var iables, t his chapt er ).
7. On t he Dat a sheet , ent er t he measur ed dat a (see Ent er ing t he Measur ed
Pr ofile-Dat a, t his chapt er ).
8. You can specify t he char ge (Rbat ch) or feed (Rplug) on t he Init ial Condit ions
sheet .
Identi fyi ng Profi le Vari ables
Pr ofile var iables ar e available for t he RBat ch and RPlug unit oper at ion models.
1. On t he Dat a-Set for m, click t he Define t ab.
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Chapter 23
2. In t he Model and Block Name ar ea, select eit her RBat ch or t he RPlug.
3. In t he Block field, ident ify t he block wher e t he pr ofiles have been measur ed.
4. In t he Var iable Name field, ent er a var iable name. A var iable name must :
• Be six char act er s or less for a scalar var iable
• St ar t wit h an alphabet ic char act er (A – Z)
• Have subsequent alphanumer ic char act er s (A – Z, 0 – 9)
• Not begin wit h IZ or ZZ
5. In t he Var iable list , select a var iable. See t he pr ompt for a descr ipt ion of each
var iable.
6. For concent r at ion or fr act ion pr ofile var iables, ident ify t he component being
measur ed in t he Component field. You must ident ify each component
concent r at ion or fr act ion as a separ at e measur ed var iable.
7. Repeat st eps 4 t hr ough 6 for each measur ed var iable.
You can ident ify pr ofile var iables for which you have no measur ement s. Dat a-Fit
will calculat e and t abulat e t hem.
Enteri ng the Measured Profi le-Data
Use t he Dat a-Fit Dat a-Set Dat a sheet t o ent er measur ed dat a.
For each measur ed var iable:
1. On t he Dat a-Fit Dat a-Set for m, click t he Dat a t ab.
2. In t he fir st r ow of t he dat a t able, specify a st andar d deviat ion gr eat er t han
zer o for each measur ed var iable t o be fit . If a zer o value is ent er ed for t he
st andar d deviat ion, t hat r esult s var iable is not included in t he r egr ession.
3. Ent er t he t ime or lengt h and t he measur ement s for each dat a point . Leave
missing measur ement s blank. ASPEN PLUS will est imat e t hem.
You can int r oduce a new st andar d deviat ion r ow at any t ime. It will apply t o
subsequent dat a point s.
4. If you want t o specify t emper at ur e and pr essur e values t o r eplace t hose in t he
base-case, ent er t he value(s) on t he Init ial Condit ions sheet . Dat a-Fit does not
r econcile (adjust ) t hese values. It assumes t hey ar e exact .
5. If t he exper iment was car r ied out wit h a feed or char ge differ ent t han t hat in
t he base-case model, specify t he component flows on t he Pr ofile-Dat a Init ial
Condit ions sheet . Select t he basis (Mole/Mass/St dVol) and t he unit s. Ent er
t he component flows. ASPEN PLUS assumes t he values you ent er ar e exact
and does not adjust t hem. You can only specify flows for convent ional
component s. If t he feed/char ge specified in t he base-case model cont ains
nonconvent ional component s, Dat a-Fit will use:
• Base-case specificat ions for nonconvent ional component s
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• Convent ional component flows ent er ed on t his for m as feed/char ge t o
r eact or
The st andar d deviat ion is t he level of uncer t aint y in t he measur ement . See
St andar d Deviat ion, t his chapt er , for mor e infor mat ion.
Defi ni ng Data-Fi t Regressi on Cases
You can fit bot h Point -Dat a and Pr ofile-Dat a dat a set s in t he same r egr ession case.
For example, you might have t ime ser ies dat a for a r eact ion at one t emper at ur e
(Pr ofile-Dat a), and over all conver sion dat a at sever al t emper at ur es (Point -Dat a).
A Dat a-Fit r egr ession case must involve at least one of t he following:
• An est imat ed par amet er
• A r econciled input (wit h a st andar d deviat ion gr eat er t han zer o)
ASPEN PLUS adjust s (r econciles) measur ed input var iables when you specify
non-zer o st andar d deviat ions for t he input measur ement s on t he Dat a-Set Dat a
sheet . Ther e will be one est imat e for a r econciled measur ed input for each dat a
point .
For an est imat ed par amet er , you must have alr eady ent er ed a value for it as an
input specificat ion for t he base simulat ion, or it must have a default value. Dat a-
Fit uses t his specificat ion as t he init ial guess for t he var iable.
If t he base-case value lies out side t he bounds you ent er for t he par amet er on t he
Regr ession Var y sheet or for a r econciled input , Dat a-Fit uses t he near est bound
as t he init ial guess.
Ther e is no limit t o t he number of est imat ed par amet er s.
Dat a-Fit leaves a var iable at it s lower or upper limit if violat ing t he limit would
fur t her decr ease t he sum-of squar es funct ion.
Creati ng Data-Fi t Regressi on Cases
To define a Dat a-Fit r egr ession case:
1. On t he Dat a menu, select Model Analysis Tools, t hen Dat a Fit .
2. On t he left pane of t he Dat a Br owser , select Regr ession
3. In t he Regr ession Object Manager , click New.
4. In t he Cr eat e New ID dialog box, ent er an ID or accept t he default ID.
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Chapter 23
5. On t he Specificat ions sheet , ident ify t he dat a set s t o be fit in t he case (see
Cr eat ing Point -Dat a Dat a Set s and Cr eat ing Pr ofile-Dat a Set s, t his chapt er ).
You can also supply Weight s t o adjust t he r elat ive weight ing of t he dat a set s,
but t his is usually not necessar y. For mor e infor mat ion on Weight s see Dat a-
Fit Numer ical For mulat ion.
6. On t he Var y sheet , ident ify any simulat ion input par amet er s you want t o
est imat e. Dat a-Fit will adjust t he var iables t o find t he best fit t o t he Dat a-
Set s list ed on t he Specificat ions sheet .
7. On t he Conver gence sheet , you can select t he Init ializat ion Met hod when
r econciling input measur ement s.
To initialize the reconciled inputs to Use the initialization method
Base-case values Base Ccase Values (default)
Measured values Measurements
The default base-case init ializat ion met hod is r obust , but it can t ake a few
mor e it er at ions if t he measur ement s ar e far off fr om t he base case.
Nor mally you do not need t o change any ot her default s on t he Regr ession
Conver gence sheet . See Conver gence Par amet er s, t his chapt er , for mor e
infor mat ion.
Convergence Parameters
The Regr ession Conver gence sheet is used t o specify opt ional Dat a-Fit
conver gence par amet er s. In most cases, it is unnecessar y t o change t hese
par amet er s fr om t heir default values.
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The following par amet er s ar e available on t he Conver gence sheet :
Field Default Used To
Maximum Algorithm Iterations 50 Specify the maximum number of optimizer iterations.
Maximum Passes Through
Flowsheet
1000 Set the maximum number of flowsheet passes allowed in a Data-Fit run.
Included in the count of flowsheet passes are the initial base case,
passes required to compute the residuals, and passes required to
compute the Jacobian matrix through perturbation.
Bound Factor 10 Lower and Upper bounds for reconciled input variables are computed
using Bound Factor times Standard Deviation for that variable.
See Bound Factor, this chapter, for more information about setting the Bound
Factor.
Absolute Function Tolerance 0.01 Specify the absolute sum-of-squares objective function tolerance.
If the optimizer finds a point where the objective function value is less
than the Absolute Function Tolerance, the problem is converged.
Relative Function Tolerance 0.002 Specify the relative function convergence tolerance.
If the current model predicts a maximum possible function reduction of
at most the relative function tolerance times the absolute value of the
function value at the start of the current iteration, and if the last step
attempted achieved no more than twice the predicted function decrease,
then the problem is considered converged.
X Convergence Tolerance 0.002 Specify the X convergence tolerance.
If a step is tried that has a relative change in X less than or equal to the
X Convergence Tolerance and if this step decreases the objective
function by no more than twice the predicted objective function
decrease, the problem is considered converged.
Minimum Step Tolerance 1e-10 Data-Fit returns with suboptimal solution if a step of scaled length of at
most Minimum Step Tolerance is tried but not accepted.
Calculate Covariance Matrix checked Calculate covariance and correlation matrices and write correlation
matrix to report file.
Advanced Parameters
The Regr ession Advanced sheet is used t o specify addit ional Dat a-Fit
conver gence par amet er s. In most cases, it is unnecessar y t o change t hese
par amet er s fr om t heir default values.
The algor it hm maint ains an est imat e of t he diamet er of a r egion about t he
cur r ent est imat e of t he vect or of var ied values in which it can pr edict t he
behavior of t he least -squar es object ive funct ion, t hat is, a t r ust r egion.
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Chapter 23
The following par amet er s ar e available on t he Conver gence sheet :
Trust region tuning parameters
field
Default Used To
Switching Parameter 1.5 Data-Fit algorithm uses a trust-region strategy. Switching Parameter is used in a
test to decide when to switch the model for the trust region.
Adjustment Factor 0.75 If the decrease in the value of the objective function is at least Adjustment
Factor*inner product of the step and the gradient, then the trust region radius is
increased
Reduction Factor 0.5 The factor by which the trust region radius is shrunk if current X leads to errors in
function or Jacobian evaluation.
Minimum Reduction Factor 0.1 The minimum factor by which the trust region radius may be shrunk.
Minimum Expansion Factor 2 The minimum factor by which the trust region radius is increased if it is increased
at all.
Maximum Expansion Factor 4 The maximum factor by which the trust region radius may be increased at one
time.
Step and tuning parameters
field
Default To
Initial Step Size 1 Factor determining the initial step size of the trust region.
The choice of Initial Step Size can profoundly affect the performance of the
algorithm - different values sometimes lead to finding different local minima. Too
small or too large a value of Initial Step Size causes the algorithm to spend
several function evaluations in the first iteration increasing or decreasing the size
of the trust region.
Size Control Parameter 0.0001 For the step to be accepted the actual function reduction must be more than Size
Control Parameter times its predicted value.
Adaptive Scaling Strategy 0.6 Tuning factor associated with adaptive scaling strategy in the algorithm
Relative Perturbation Size 0.005 Default perturbation size during Jacobian evaluation for variable X is Relative
Perturbation Size times the absolute value of X.
False Convergence Check
Parameter
0.1 Helps decide when to check for false convergence and to consider switching the
algorithm model for the current trust region.
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Fitting a
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Model to Data
Data-Fi t Numeri cal Formulati on
Dat a-Fit solves a pr oblem wit h t he following for mulat ion:
( )
( )
( )
( )
( )
Xp Xri i
Nsets
i
j
N i
Xmri
l
Nri
Xmrr
m
Nrr
Min
W term term
term Xmri Xri
term Xmrr Xrr
,
exp
*
/
/
1
2
1 2
1
2
1 1
2
1
2
1
· ·
·
·
∑ ∑


+
|
.

`
,

|
.

`
,

· −
· −
σ
σ
subject t o Xp
lb
< Xp < Xp
ub
Xr i
lb
< Xr i < Xr i
ub
Wher e:
Nset s = Number of dat a set s specified on t he Regr ession Specificat ions
sheet
Nexpi = Number of exper iment s in dat a set i
Nr i = Number of r econciled input var iables
Nr r = Number of measur e r esult s var iables
Wi = Weight for dat a set I specified on t he Regr ession Specificat ions
sheet
Xp = Vect or or var ied par amet er s
Xmr i = Measur ed values of t he r econciled input var iables
Xr i = Calculat ed values of t he r econciled input var iables
Xmr r = Measur ed values of t he r esult s var iables
Xr r = Calculat ed values of t he r esult s var iables
Sigma = St andar d deviat ion specified for t he measur ed var iables
Reconciled input var iables ar e adjust ed t o minimize t he sum of squar e of er r or s
for each exper iment independent ly.
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Chapter 23
Ensuri ng Well-Formulated Data-Fi t
Problems
This section applies pr imar ily t o Point -Dat a dat a set s.
Alt hough Dat a-Fit is ext r emely flexible, you must ensur e t hat a Dat a-Fit pr oblem
is well posed. Dat a-Fit does not check t his for you. Ther e ar e t wo basic r ules you
must follow:
• When Dat a-Fit evaluat es a dat a point , it mer ges t he cur r ent values of t he
measur ed input s and t he est imat ed par amet er s wit h t he base-case
specificat ions. To avoid er r oneous r esult s, t he set of measur ed input s for a
dat a set must for m a complet e input specificat ion for uniquely calculat ing t he
measur ed r esult s for t hat dat a set .
• The base-case simulat ion model must be for mulat ed t o have a solut ion, even
when t he measur ement s ar e not in mass or ener gy balance.
The following example illust r at es t he applicat ion of bot h r ules.
Example of a Well-Formulated Data-Fit Problem
Suppose you want t o fit column efficiency t o oper at ing dat a for a dist illat ion
column wit h one feed and t wo pr oduct s. Dat a ar e available for sever al oper at ing
point s. Each oper at ing point has:
• A differ ent feed composit ion, flow r at e, and t emper at ur e
• Differ ent dist illat e and bot t oms flow r at es and t emper at ur es
• The same r eflux r at io and feed and column pr essur es
The feed dat a consist s of component mole flow r at es and t emper at ur es. Pr oduct
st r eam dat a consist s only of t ot al flow r at es and t emper at ur es.
The following t able descr ibes a well-posed Dat a-Fit for mulat ion for t his pr oblem:
This Consists of
The base-case simulation model
• A feed stream with temperature, pressure, and component mole flows specified
• A RadFrac block with Mole Reflux Ratio, Mole Distillate to Feed Ratio, and
pressure specified
The data set for the operating
points
Inputs:
• Mole flow rate for each component with a non-zero flow in the base-case feed
stream
• Feed stream temperature
• Distillate-to-feed ratio, accessed as the RadFrac Mole-D:F input variable and
entered as an unmeasured input in the data set
Results:
• Distillate and bottoms temperature
• Distillate and bottoms flow rate
23-14 ASPEN PLUS User Guide
Ver sion 10
Fitting a
Simulation
Model to Data
The pr essur e and Mole Reflux Rat io ar e fixed specificat ions for t his pr oblem.
Dat a-Fit over r ides t he base-case feed component flow r at es, t emper at ur e, and
column dist illat e-t o-feed r at io specificat ion for t he evaluat ion of each dat a point .
If any input s wer e omit t ed fr om t he dat a set , base-case values would be used for
t he dat a point evaluat ions, causing incor r ect r esult s.
The dist illat e-t o-feed r at io specificat ion must be used so t hat RadFr ac can solve
wit h most any feed. If t he dist illat e flow specificat ion wer e used inst ead, a
measur e dist illat e r at e t hat was not in good mass balance wit h t he measur ed
feeds could r esult in an infeasible column specificat ion t hat RadFr ac could not
solve.
Bound Factor
When you specify non-zer o st andar d deviat ions for measur ed input s, Dat a-Fit
uses t he following limit s for t he var iable est imat es:
Lower Bound = Measured value - (Bound Factor) * (S tandard Deviation)
Upper Bound = Measured value + (Bound Factor) * (S tandard Deviation)
Bound Fact or has a default value of 10. You can ent er a differ ent value on t he
Regr ession Conver gence sheet .
ASPEN PLUS checks t o see whet her t he lower bound for flows is negat ive. If so,
a war ning is given and t he lower bound is set t o zer o. Car e should be t aken in
set t ing t he Bound Fact or t o avoid zer o flow r at es.
Remember t hat set t ing bounds t hat ar e t oo t ight or t oo loose could cause Dat a-
Fit t o move int o an infeasible r egion. For example, if you ar e r econciling t he
r eflux r at e for a t ower and using t he r eflux r at e as a r econciled input var iable,
and you allow t he lower bound on t he r eflux r at e t o be zer o, Dat a-Fit may dr ive
t he r eflux r at e t o zer o dur ing t he solut ion pr ocess and cause sever e er r or s in
RadFr ac.
Inst ead of set t ing ver y t ight bounds on t he r econciled input var iables, you should
t r eat t hem as fixed inst ead.
ASPEN PLUS User Guide 23-15
Ver sion 10
Chapter 23
Esti mati ng Unmeasured Vari ables
Dat a-Fit can est imat e and t abulat e any unmeasur ed r esult . Access t he calculat ed
var iable as a Result in a dat a set , ent er a nonzer o st andar d deviat ion, and leave
t he dat a field blank.
Dat a-Fit can also est imat e unmeasur ed input var iables. Access t he var iable as
an Input in a dat a set . Ent er a r easonable init ial guess and a lar ge st andar d
deviat ion (for example, 50%) for t he var iable. Make sur e t he st andar d deviat ion
gives r easonable lower and upper limit s for t he est imat ed var iable.
Sequenci ng Data-Fi t
For Dat a-Fit pr oblems, ASPEN PLUS will:
1. Run t he base-case simulat ion.
2. Execut e t he Dat a-Fit loop unt il it conver ges or fails t o conver ge.
3. Replace t he base-case values of fit t ed par amet er s wit h t he r egr essed values,
and r er un t he base-case simulat ion
If any Case-St udy or Sensit ivit y blocks ar e pr esent , ASPEN PLUS uses t he fit t ed
par amet er s t o gener at e t he Case-St udy and/or Sensit ivit y t ables. The Dat a-Fit
pr oblem is not r e-execut ed each t ime.
The ASPEN PLUS aut omat ic sequencing algor it hm places Dat a-Fit loops out side
any flowsheet conver gence loops.
In most cases, Dat a-Fit should be r un st andalone. For example, you may want t o
est imat e kinet ic coefficient s in t he power -law expr ession, using a RCSTR block.
Run Dat a-Fit wit h RCSTR. Then use t he r egr essed values as input in a lar ger
flowsheet wit h t hat RCSTR block.
You can sequence t he execut ion manually t o suit your needs on t he Conver gence
Sequence for m.
23-16 ASPEN PLUS User Guide
Ver sion 10
Fitting a
Simulation
Model to Data
Usi ng Data-Fi t Results
The key Dat a-Fit r esult s ar e:
Results On Data-Fit sheet
Chi-Square statistic for the fit Regression Results Summary
Final estimates and standard deviations for the estimated
parameters
Regression Results Manipulated Variables
Table of measured values, estimated values, and
normalized residuals for the data sets
Regression Results Fitted-Data
Table of iteration history of the function results or of the vary
results and reconciled input
Regression Results Iteration History
A Chi-Squar e value gr eat er t han t he t hr eshold value indicat es t he model does
not fit t he dat a. This can occur due t o er r or s in t he measur ed dat a, or because t he
model does not r epr esent t he dat a. You can use t he Chi-Squar e st at ist ic for
select ing bet ween models. If you fit t wo or mor e models t o t he same dat a set (s),
t he model wit h t he lowest Chi-Squar e value fit s t he dat a best .
It is not uncommon for t he st andar d deviat ions of est imat ed par amet er s t o be
r elat ively lar ge. This does not necessar ily indicat e a poor fit .
Review t he Regr ession Result s Fit t ed-Dat a sheet for lar ge nor malized r esiduals
(out lier s). A r esidual value much lar ger t han t he ot her s might indicat e a bad
dat a point .
For measur ed input s wit h st andar d deviat ions equal t o zer o, t her e ar e no
est imat ed values or r esiduals. Dat a-Fit does not adjust t hese measur ement s.
The Regr ession Result s Fit t ed-Dat a sheet allows t he plot t ing of r esult s. These
plot s can help you:
• Visualize how well your model fit s t he dat a
• Spot poor dat a point s
For infor mat ion about how t o gener at e plot s, see Chapt er 13 .
ASPEN PLUS User Guide 23-17
Ver sion 10
Chapter 23
Troubleshooti ng
If Dat a-Fit fails t o conver ge, look for :
• Lar ge er r or s in t he values ent er ed for t he measur ement s, such as dat a ent r y
er r or s or incor r ect unit s
• Gr oss er r or s in sour ce dat a
Er r or s may occur in t he pr oblem for mulat ion. Check:
• Does t he base-case simulat ion conver ge?
• Do measur ed input s complet ely det er mine t he measur ed r esult s? See
Ensur ing Well-For mulat ed Dat a-Fit Pr oblems, t his chapt er .
• Is t he base-case simulat ion for mulat ed t o handle measur ed dat a t hat ar e not
in good mass balance? See Ensur ing Well-For mulat ed Dat a-Fit Pr oblems, t his
chapt er .
• Do t he values specified in t he base-case simulat ion pr ovide good est imat es for
t he est imat ed par amet er s?
• Do t he est imat ed par amet er s affect t he measur ed var iables over t he r ange
specified? You can check t he sensit ivit y of t he measur ed var iables t o t he
est imat ed par amet er s wit h a sensit ivit y r un. A differ ent base-case par amet er
value or a smaller par amet er r ange may be needed.
• Do specified bounds allow t he decision var iables t o t ake t he model int o
infeasible r egions (leading t o conver gence failur es for unit oper at ion model
algor it hms or int er nal conver gence loops)? The r ecommended act ion is t o
t ight en t he bounds.
• Do t he fit t ed par amet er s have lar ge differ ences in or der of magnit ude? If so,
it may be helpful t o scale t hose values using a For t r an block.
• Does t he model r epr esent t he dat a? If not , eit her choose anot her model or
ent er new base-case specificat ions.
Example of Fitting Reaction Kinetics Data
Det er mine t he coefficient s of t he ASPEN PLUS power law kinet ics model for t he
liquid phase r eact ion ALLYL + ACET È PROD. A backup file for t his pr oblem is
included in t he Examples libr ar y as dat afit 1.bkp.
The following dat a is available:
Init ial char ge: 0.05 lb ALLYL
0.07 lb ACET
React ion t emper at ur e: 30
o
C
23-18 ASPEN PLUS User Guide
Ver sion 10
Fitting a
Simulation
Model to Data
Mole fr act ions:
Time ALLYL PROD
600 seconds 0.30149 0.19745
900 seconds 0.25613 Unmeasured
1900 seconds 0.14938 0.45820
A base-case simulat ion is defined wit h t he following specificat ions:
Feed Flow Rate
ALLYL 0.05 lb/hr
ACET 0.07 lb/hr
Rbatch Specification Value
Reactor Type Constant Temperature
Temperature 30.0
o
C
Cycle time 1900.0 seconds
Valid phases Liquid-Only
Power Law Kinetics Specifications Value
ALLYL exponent 1.0
ACET exponent 0.5
Pre-exponential factor 1.5E7
Activation energy 6.5E7
Time ser ies dat a is ent er ed in a Pr ofile-Dat a dat a set .
ASPEN PLUS User Guide 23-19
Ver sion 10
Chapter 23
23-20 ASPEN PLUS User Guide
Ver sion 10
Fitting a
Simulation
Model to Data
Because dat a is available at only one t emper at ur e, t he pr e-exponent ial fact or is
fit wit h t he act ivat ion ener gy fixed. The Regr ession case is ent er ed as follows:
ASPEN PLUS User Guide 23-21
Ver sion 10
Chapter 23
Aft er r unning t he Dat a-Fit pr oblem, t he r esult ing est imat e of t he pr e-exponent ial
fact or appear s on t he Regr ession Result s Manipulat ed Var iable sheet :
23-22 ASPEN PLUS User Guide
Ver sion 10
Fitting a
Simulation
Model to Data
The Regr ession Result s Fit t ed-Dat a sheet displays t he or iginal measur ed values,
along wit h t he final est imat ed values for t hese var iables.
These or iginal measur ed values and t he final est imat ed values can be plot t ed
against each ot her t o see t he fit of t he dat a and ident ify any out lier s.
ASPEN PLUS User Guide 23-23
Ver sion 10
Chapter 23
Example for Matching a Column Model to Plant Data
This example r econciles measur ement s and fit s column Mur phr ee st age
efficiency t o oper at ing dat a for a binar y dist illat ion column wit h one feed and t wo
pr oduct st r eams. A backup file for t his pr oblem is in t he Examples libr ar y as
dat afit 2.bkp.
The following dat a is available:
Run 1 Run 2 Run 3
Feed
Water flow rate, lbmol/hr
Ethanol flow rate, lbmol/hr
Temperature,
o
F
55
45
77
45
55
75
50
50
80
Distillate
Total flow rate, lbmol/hr
Temperature,
o
F
45
175
55
170
50
174
Bottoms
Total flow rate, lbmol/hr
Temperature,
o
F
45
180
55
185
50
183
A base-case simulat ion is defined wit h t he following specificat ions:
Feed Stream Specification Value
Water flow rate, lbmol/hr 50
Ethanol flow rate, lbmol/hr 50
Temperature,
o
F 77
Pressure, psia 15
RadFrac Specification Value
Number of stages 20
Feed stage 10
Pressure, psia 15
Distillate vapor fraction 0.0
Reflux ratio 3.0
Distillate-to-feed ratio 0.5
Murphree stage efficiencies 0.1
23-24 ASPEN PLUS User Guide
Ver sion 10
Fitting a
Simulation
Model to Data
The column specificat ions (r eflux r at io and dist illat e-t o-feed r at io) ensur e t hat
t he column can be solved even if t he measur ed feed and dist illat e flow r at es ar e
not in mass balance.
A For t r an block is defined t o set t he st age efficiency of t he column and is
execut ed just befor e t he RadFr ac block. This For t r an block r eads a par amet er
being var ied by Dat a-Fit and t r ansfer s t his t o t he efficiency of t he fir st and last
st ages of t he column. RadFr ac aut omat ically uses t his efficiency for all
int er mediat e st ages.
The Point -Dat a dat a set is:
ASPEN PLUS User Guide 23-25
Ver sion 10
Chapter 23
The dist illat e-t o-feed r at io (COLDF) measur ement is given an ar bit r ar y value
(0.5) and a lar ge st andar d deviat ion (100.0). This specificat ion t ells Dat a-Fit t o
var y t he dist illat e-t o-feed r at io as needed for each dat a point t o find t he best fit
t o t he measur ed dat a. The init ial guess is 0.5. The dist illat e-t o-feed r at io is an
unmeasur ed input , t o be est imat ed. Dist illat e and bot t oms flow r at e ar e t r eat ed
as measur ed r esult s. This ensur es a feasible solut ion for t he column for each
Dat a-Fit dat a point .
The measur ed dist illat e or bot t oms flow r at e could have been used dir ect ly as an
input (t he RadFr ac specificat ion). But , RadFr ac would be unable t o find a
solut ion if t he flow r at e measur ement s cont ained significant er r or and wer e not
in mass balance.
The Dat a-Fit Regr ession case is defined as follows:
23-26 ASPEN PLUS User Guide
Ver sion 10
Fitting a
Simulation
Model to Data
y y y y
ASPEN PLUS User Guide 24-1
Ver sion 10
Chapter 24
24 Transferring Information
Between Streams or
Blocks
Use a t r ansfer block t o copy t he values of flowsheet var iables fr om one par t of t he
flowsheet t o anot her . You can copy t o any number of dest inat ions:
• Whole st r eams
• St r eam composit ion and flow r at e
• Any flowsheet var iable (for example, block var iables)
The most common applicat ion is t o copy one st r eam int o anot her .
This chapt er descr ibes:
• Defining t r ansfer blocks
• Cr eat ing t r ansfer blocks
• Copying st r eams
• Copying flowsheet var iables
• Specifying when t o execut e a t r ansfer block
• Ent er ing flash specificat ions for dest inat ion st r eams
24-2 ASPEN PLUS User Guide
Ver sion 10
Transferring
Information
Between
Streams or
Blocks
Defi ni ng a Transfer Block
To define a t r ansfer block:
1. Cr eat e t he t r ansfer block.
2. Copy eit her a st r eam, a st r eam flow, a subst r eam or a block or st r eam
var iable.
3. Opt ionally ent er flash specificat ions for dest inat ion st r eams .
By default , ASPEN PLUS will flash modified st r eams aut omat ically, using
t he values pr esent in t he st r eam and t he flash opt ions est ablished eit her on
t he St r eams for m for pr ocess feeds, or by t he sour ce block for ot her st r eams.
4. Opt ionally specify when t he t r ansfer block is execut ed.
By default , ASPEN PLUS will sequence t he block aut omat ically.
Subsequent sect ions of t his chapt er descr ibe each of t hese st eps.
Creati ng a Transfer Block
To cr eat e a t r ansfer block:
1. Fr om t he Dat a menu, point t o Flowsheet ing Opt ions, t hen click Tr ansfer .
2. In t he Tr ansfer Object Manager , click New.
3. In t he Cr eat e New ID dialog box, ent er an ID, or accept t he default , and click
OK.
Copyi ng Flowsheet Vari ables
The Fr om and To sheet s ar e used t o specify what flowsheet var iables ar e copied
fr om one place t o anot her .
ASPEN PLUS User Guide 24-3
Ver sion 10
Chapter 24
The following infor mat ion can be copied:
If you select on the From
sheet
ASPEN PLUS copies
Entire stream An entire stream
Stream flow Only the component flows and total flow of a stream
Substream An entire substream
Block or stream variable A scalar stream variable or block variable
When scalar variables are copied, the variable type does not have to be the same on each sheet,
but each variable type must have the same physical dimensions (for example temperature).
Copyi ng Streams
To copy a st r eam:
1. On t he Tr ansfer for m, click t he Fr om t ab.
2. Click t he Ent ir e St r eam opt ion and specify t he st r eam in t he St r eam Name
field. The infor mat ion for an ent ir e st r eam including all subst r eams will be
copied.
3. Click t he To t ab.
4. Specify any number of dest inat ion st r eams in t he St r eam field.
Copyi ng Stream Flow
To copy component flows of a st r eam:
1. On t he Tr ansfer for m, click t he Fr om t ab.
2. Click t he St r eam Flow opt ion and specify t he st r eam in t he St r eam Name
field. The component and t ot al flow r at es of a st r eam will be copied, but not
t he condit ions (t emper at ur e, pr essur e, vapor fr act ion, and ot her int ensive
var iables).
3. Click t he To t ab.
4. Specify any number of dest inat ion st r eams in t he St r eam fields.
24-4 ASPEN PLUS User Guide
Ver sion 10
Transferring
Information
Between
Streams or
Blocks
Copyi ng Substreams
To copy a subst r eam:
1. On t he Tr ansfer for m, click t he Fr om t ab.
2. Click t he Subst r eam opt ion and specify t he st r eam and subst r eam in t he
St r eam Name and Subst r eam fields. The infor mat ion for one subst r eam of a
st r eam will be copied.
3. Click t he To t ab.
4. Specify any number of dest inat ion st r eams in t he St r eam and Subst r eam
fields.
Copyi ng Block or Stream Vari ables
To copy a block, st r eam, or ot her flowsheet var iable:
1. On t he Tr ansfer for m, click t he Fr om t ab.
2. Select t he Block or St r eam Var iable opt ion.
3. In t he Type field, select t he t ype of var iable you want t o copy.
4. ASPEN PLUS t akes you t o t he r emaining fields necessar y t o complet ely
ident ify t he var iable. See Chapt er 18 for mor e infor mat ion on accessing
var iables.
5. Click t he To t ab.
6. On t he Var iable Number field, click t he down ar r ow and select <new>.
7. In t he Type field, select t he t ype of var iable for t he dest inat ion of t he copy.
8. ASPEN PLUS t akes you t o t he r emaining fields necessar y t o complet ely
ident ify t he var iable.
Repeat st eps 6 t o 8 for all t he var iables t o which t he Fr om var iable is t o be
copied.
ASPEN PLUS User Guide 24-5
Ver sion 10
Chapter 24
Speci fyi ng Transfer Block Executi on
Use t he Tr ansfer Sequence sheet t o specify when t he t r ansfer block is execut ed.
You can do eit her of t he following:
• Use t he default , Aut omat ically Sequenced, t o let ASPEN PLUS sequence t he
block aut omat ically.
• Specify when t he Tr ansfer block is t o be execut ed (Befor e or Aft er a block, or
at t he beginning (Fir st ) or end (Last ) of a simulat ion).
To specify t r ansfer block execut ion:
1. On t he Tr ansfer for m, click t he Sequence t ab.
2. This t able shows how t o specify when t he t r ansfer block is t o be execut ed:
Specify this in the Execute field To
Automatically sequenced Have the Transfer block sequenced automatically
First Have the Transfer block executed at the beginning of the simulation
Before Have the Transfer block executed before a specified Block, Convergence, Fortran,
Transfer, Balance, or Pressure Relief
The Block Type and Block Name must be specified.
After Have the Transfer block executed after a specified Block, Convergence, Fortran,
Transfer, Balance, or Pressure Relief
The Block Type and Block Name must be specified.
Last Have the Transfer block executed at the end of the simulation
3. If you ent er ed Befor e or Aft er , select t he unit oper at ion block, conver gence
block, For t r an block, t r ansfer block, balance block or pr essur e r elief black
befor e or aft er which you want t he t r ansfer block t o be execut ed.
4. Use t he Diagnost ics but t on on t his sheet t o set t he levels of diagnost ic out put .
24-6 ASPEN PLUS User Guide
Ver sion 10
Transferring
Information
Between
Streams or
Blocks
Enteri ng Flash Speci fi cati ons for
Desti nati on Streams
When you copy int o a st r eam, ASPEN PLUS flashes t he dest inat ion st r eam(s) t o
calculat e a new set of st r eam pr oper t ies using t he values pr esent in t he st r eam
and t he flash opt ions est ablished eit her on t he St r eams for m for pr ocess feeds, or
by t he sour ce block for ot her st r eams.
You can use t he opt ional St r eam Flash sheet t o specify t he t her modynamic
condit ion and flash opt ions for modified st r eams. For example, use it when you
copy st r eam flows and need t o specify t he t emper at ur e and pr essur e of t he
dest inat ion st r eam.
The flash t ype must be specified. The possible flash t ypes ar e:
• Temper at ur e & Pr essur e
• Temper at ur e & Vapor Fr act ion
• Temper at ur e & Ent halpy
• Pr essur e & Vapor Fr act ion
• Pr essur e & Ent halpy
• Do not Flash St r eam
Temper at ur e or pr essur e est imat es can be ent er ed if desir ed.
Also specify t he phases t he flash calculat ion should consider and opt ionally t he
maximum it er at ions and er r or t oler ance for t he flash calculat ion.
To ent er flash specificat ions for a st r eam:
1. On t he Tr ansfer for m, click t he St r eam Flash t ab.
2. Specify t he st r eam name in t he St r eam field.
3. Specify t he Flash Type.
4. Specify t he flash specificat ions, est imat es and/or conver gence par amet er s.
ASPEN PLUS User Guide 24-7
Ver sion 10
Chapter 24
Example of a Stream Copied to Two Other Streams
A t r ansfer block is used t o copy st r eam F-STOIC int o st r eams F-CSTR, F-PLUG,
and F-GIBBS.
24-8 ASPEN PLUS User Guide
Ver sion 10
Transferring
Information
Between
Streams or
Blocks
Example of Stream Conditions Copied to a Block
The t r ansfer block TEMP set s t he t emper at ur e of block TRANSFER equal t o t he
t emper at ur e in st r eam LIQUID2.
The st r eam LIQUID2 is an out let fr om a Flash3 wher e t he pr oper t ies ar e being
calculat ed using t he UNIF-LL physical pr oper t y met hods. Downst r eam fr om t he
Flash3, t he pr oper t ies ar e being calculat ed using t he NRTL physical pr oper t y
met hods.
When t wo differ ent physical pr oper t y met hods ar e being used in a flowsheet ,
t her e may be inconsist encies wher e t hey meet . Oft en it is good pr act ice t o add in
a Heat er block wit h a t emper at ur e and pr essur e specificat ion bet ween t he t wo
sect ions wit h t he differ ent physical pr oper t y met hods. The Heat er should use t he
t emper at ur e and pr essur e of t he inlet st r eam and t he physical pr oper t y met hod
of t he new sect ion or block t o which t he out let fr om t he Heat er is connect ed. A
Tr ansfer block can be used t o t r ansfer t he t emper at ur e and pr essur e of t he inlet
st r eam t o t he Heat er block.
In t his flowsheet , only t he t emper at ur e is t r ansfer r ed since t he pr essur es ar e all
ambient . A similar t r ansfer block could be used t o t r ansfer t he pr essur e fr om t he
LIQUID2 st r eam t o t he TRANSFER Heat er block.
ASPEN PLUS User Guide 24-9
Ver sion 10
Chapter 24
y y y y
24-10 ASPEN PLUS User Guide
Ver sion 10
Transferring
Information
Between
Streams or
Blocks
ASPEN PLUS User Guide 25-1
Ver sion 10
Chapter 25
25 Balance Blocks
You can use a Balance block t o calculat e heat and mat er ial balances ar ound an
envelope of one or mor e unit oper at ion blocks. The Balance block updat es st r eam
var iables ent er ing or leaving t he envelope wit h t he calculat ed r esult s. For example,
t he Balance block can calculat e:
• Flow r at e of make-up st r eams in r ecycle calculat ions. (This eliminat es
For t r an blocks.)
• Feed st r eam flow r at e and condit ions, based on ot her st r eam and block
infor mat ion. (This eliminat es design specificat ions and conver gence loops.)
This chapt er includes t he following t opics about Balance blocks:
• Defining a Balance block
• Specifying blocks and st r eams for balance calculat ions
• Specifying and updat ing st r eam var iables
• Sequencing Balance blocks
• Flash specificat ions
• Mat er ial and ener gy balance equat ions
Defi ni ng a Balance Block
Define a Balance block by:
1. Cr eat ing t he Balance block.
2. Specifying blocks and st r eams for balance calculat ions.
3. Specifying and updat ing st r eam var iables.
4. Sequencing balance blocks.
5. Opt ionally, specifying flash condit ions.
25-2 ASPEN PLUS User Guide
Ver sion 10
Balance
Blocks
Creati ng a Balance Block
To creat e a Balance block:
1. Fr om t he Dat a menu, select Flowsheet ing Opt ions, t hen Balance.
2. On t he Balance Object Manager , click t he New but t on.
3. In t he Cr eat e New ID dialog box, ent er an ID or accept t he Default ID and
click OK.
4. Select t he Balance for m you want t o ent er dat a on fr om left pane of t he Dat a
Br owser . See subsequent sect ions of t his chapt er for mor e infor mat ion.
Form Sheet What is Specified
Setup Mass Balance Blocks or streams to include in each material
balance envelope
Energy Balance Blocks or streams to include in each energy balance
envelope
Equations Material and energy balance relationships in addition
to what is specified on the Mass Balance and Energy
Balance sheets
Calculate Stream variables to calculate and update after the
mass and energy balance calculations
Scale Stream scale factors
Advanced Parameters Optional convergence parameters, including relative
tolerance of balance equation residuals
Sequence Optional execution sequence for the balance block
Stream Flash Optional flash specifications for specified streams.
This sheet can also be used to suppress automatic
flash calculations for streams updated by the
Balance block.
Diagnostics Levels of diagnostic output from the balance block
ASPEN PLUS User Guide 25-3
Ver sion 10
Chapter 25
Speci fyi ng Blocks and Streams for
Balance Calculati ons
Use t he Mass Balance and Ener gy Balance sheet s t o specify blocks or st r eams for a
mass and energy balance envelope. The energy balance equat ions are overall
energy balances.
The mass balance equat ions can be any one of t hese:
• Over all. Do not specify Component s, Component Gr oups, or Subst r eams.
• Subst r eam. Do not specify Component s or Component Gr oups.
• Component balances
To specify blocks or st r eams for mass balance calculat ions:
1. Select t he Mass Balance sheet .
2. On t he Mass Balance Number field, click t he down ar r ow and select <new>.
3. In t he New It em dialog box, specify an ID or accept t he default ID. The ID
must be an int eger .
4. Specify blocks or st r eams (inlet s and out let s) t o include in t he mat er ial
balance envelope.
5. Specify component s, component gr oups, or subst r eams, depending on t he
mat er ial balance t ype.
6. If you want t o ent er mor e t han one mat er ial balance, r epeat st eps 2 t hr ough
5.
To specify blocks or st r eams for ener gy balance calculat ions:
1. Select t he Ener gy Balance sheet .
2. On t he Ener gy Balance Number field, click t he down ar r ow and select <new>.
3. In t he New It em dialog box, specify an ID or accept t he default ID. The ID
must be an int eger .
4. Specify t he blocks or st r eams (inlet s and out let s) for t he ener gy balance
envelope.
5. If you want t o ent er mor e t han one ener gy balance, r epeat st eps 2 t hr ough 4.
Ti p If you want t o delet e an mass balance or ener gy balance, click t he r ight
mouse but t on on t he Mass Balance Number or t he Ener gy Balance Number field.
Fr om t he popup menu, select Delet e.
25-4 ASPEN PLUS User Guide
Ver sion 10
Balance
Blocks
Use t he Equat ions sheet t o set up gener al molar /mass r elat ionships among t he
t ot al or component flows of one or mor e st r eams. You can also specify t he mole
and mass r ight hand side of a r elat ion. See Mat er ial and Ener gy Balance
Equat ions, t his chapt er , for mor e infor mat ion about t he for m of t he equat ions.
Speci fyi ng and Updati ng Stream
Vari ables
Use t he Calculat e sheet t o specify which st r eam var iables t o calculat e by solving
t he mass and ener gy balance r elat ionships. You can specify t o updat e t hese
var iables aft er t hey ar e calculat ed. To solve t he balance equat ions, t he t ot al
number of var iables specified on t his for m must equal t he t ot al number of
equat ions specified on t he Mass Balance and Ener gy Balance sheet s.
ASPEN PLUS can calculat e t hese t ypes of flow var iables:
• Tot al flow r at e. The st r eam composit ion r emains t he same.
• Subst r eam flow r at es. The st r eam composit ion r emains t he same.
• Component flow r at es of all applicable subst r eam/component combinat ions
If you do not specify subst r eams when you specify component flows, ASPEN
PLUS calculat es t he component flow r at e of t he default subst r eam. The default
subst r eam for a specified component is t he fir st subst r eam cont aining t hat
component .
Convergence Parameters
Use t he Advanced Par amet er s sheet t o:
• Specify Balance block conver gence par amet er s
• Check addit ional implicit mass balance equat ions
• Adjust t he maximum number of it er at ions, t he r elat ive t oler ance of t he
balance equat ion r esiduals, and t he r elat ive t oler ance of calculat ed var iables
The implicit mass balance equat ions ar e any mass balance or mass/mole
r elat ionships which do not involve any var iables t o be calculat ed or mat er ial
balance equat ions for t he ener gy balance. The addit ional mass balance equat ions
ar e checked by default , and if t hey ar e out of balance, t he calculat ed var iables ar e
not updat ed. It is possible t o updat e calculat ed var iables even if t he equat ions
ar e out of balance. You can choose not t o check t he addit ional mass balance
equat ions.
ASPEN PLUS User Guide 25-5
Ver sion 10
Chapter 25
Sequenci ng Balance Blocks
Use t he Advanced Sequence sheet t o specify when t o execut e a Balance block.
A Balance block can be sequenced aut omat ically or manually. In aut omat ic
sequencing t he Balance block execut es befor e any unit oper at ion block wit h a
feed st r eam updat ed by t his Balance block.
In some cases, ASPEN PLUS places t he Balance block wit hin a conver gence loop.
You can cont r ol whet her t he block execut es only once (for example, for
init ializing a t ear st r eam) or always (for example, for makeup calculat ions).
Flash Speci fi cati ons
Use t he St r eam Flash sheet t o specify t her modynamic condit ions or suppr ess
aut omat ic flash calculat ions for st r eams updat ed by a balance block. ASPEN PLUS
aut omat ically flashes an updat ed st r eam unless t he only updat ed var iable is t he
t ot al flow.
Materi al and Energy Balance Equati ons
When t he number of var iables exceeds t he number of equat ions, you must ent er
t he unknown var iables t o be calculat ed on t he Calculat e for m. Since t he syst em of
equat ions is linear, ASPEN PLUS solves t he unknown variables direct ly. You can
specify t hat t he cor r esponding st r eam var iables ar e updat ed.
ASPEN PLUS uses t he following mat er ial and ener gy balance equat ions:
Over all mass balance:
S F
i i i
i
NM
σ ·
·

0
1
Subst r eam mass balance for j=1 t o NSS:
S
i
F
i
f
ij
i
NM
·
·
∑ 0
1
25-6 ASPEN PLUS User Guide
Ver sion 10
Balance
Blocks
Component mass balance for k=1 t o NC, j=1 t o NSS:
S F f Z
i i ij ijk
i
NM
·
·

0
1
Over all ener gy balance:
S Fh S H S W RHS
i i i i j j j k k k
k
NW
j
NH
i
NM
σ σ σ + + ·
· · ·
∑ ∑ ∑
1 1 1
Wher e:
S
i
= +1 for inlet st r eams, -1 for out let st r eams
σ
i
= St r eam scale fact or
F
i
= Mass flow of st r eam i
f
ij
= Mass fr act ion of subst r eam j in st r eam i
Z
ijk
= Mass fr act ion of component k in subst r eam j of st r eam i
NM = Number of combined inlet and out let mat er ial st r eams
NH = Number of combined inlet and out let heat st r eams
NW = Number of combined inlet and out let wor k st r eams
NSS = Number of subst r eams wit hin mat er ial st r eams
NC = Number of component s specified on t he Component s Specificat ions
or Component s Comp-Gr oup for ms
h
i
= Mass ent halpy of st r eam i
H
j
= Heat flow of heat st r eam j
W
k
= Wor k of wor k st r eam k
RHS = Right -hand side of t he ener gy balance equat ion
On t he Equat ions sheet , you can specify addit ional mat er ial r elat ionships, which
span component s in var ious st r eams. This is useful for r eact ive syst ems. When
you specify addit ional r elat ionships, ASPEN PLUS uses t he following mole/mass
balance equat ions for t he component mole/mass balance equat ion:
C F RHS
ij ij i
j
NT
i
·
·

1
Wher e:
C
ij
= Coefficient of Ter m j in equat ion i
F
ij
= Mole/mass flow Ter m j in equat ion i as det er mined by St r eam,
Subst r eam, and Component of t he t er m
RHS
i
= Right -hand side of mole/mass equat ion i
NT
i
= Number of t er ms in mole/mass equat ion i
ASPEN PLUS User Guide 25-7
Ver sion 10
Chapter 25
Example of Backward Calculations Using a Balance Block
This example shows how t o do a mass-only calculat ion ar ound a Heat X block.
The object ive is t o demonst r at e t he capabilit y of a balance block t o do backwar d
calculat ions.
Flow r at es of t he t wo out let st r eams fr om Heat X ar e given. Flow r at es of t he t wo
inlet st r eams int o Heat X need t o be calculat ed. Bot h t he inlet and t he out let
st r eams ar e specified, but t he flow r at es specified for t he t wo inlet s ar e just
dummy number s.
25-8 ASPEN PLUS User Guide
Ver sion 10
Balance
Blocks
On t he r esult s for m, t he final values for t he calculat ed var iables and for t he
balance equat ions ar e t abulat ed.
The final values for t he calculat ed var iables ar e found on t he Calculat ed
Var iables sheet . In t his example, t he mass flow of t he t wo inlet st r eams, H2OIN
and MECHIN ar e calculat ed.
The final values for t he balance equat ions ar e found on t he Equat ions sheet . The
number of equat ion in t he pr oblems is shown; her e t her e ar e t wo mass balance
equat ions.
ASPEN PLUS User Guide 25-9
Ver sion 10
Chapter 25
Example of Calculating a Coolant Flow Rate
Use a balance block t o calculat e t he r equir ed flow r at e of cooling wat er in or der t o
cool a st r eam of met hanol fr om 150 F t o 100 F. A Balance block will eliminat e
t he need for a Design specificat ion and a conver gence loop.
MEOHIN
H2OOUT
MEOHOUT
H2OIN
Spec = 80 F
150 F, 14.7 PSI
50 F, 14.7 PSI
100 F, 14.7 PSI
Cold-Side
Hot-Side
25-10 ASPEN PLUS User Guide
Ver sion 10
Balance
Blocks
ASPEN PLUS User Guide 25-11
Ver sion 10
Chapter 25
25-12 ASPEN PLUS User Guide
Ver sion 10
Balance
Blocks
y y y y
ASPEN PLUS User Guide 26-1
Ver sion 10
Chapter 26
26 Case Study
This chapt er includes infor mat ion about :
• Using Case St udy
• Cr eat ing a Case St udy
• Ident ifying Case St udy var iables
• Specifying values for Case St udy var iables
• Specifying r epor t opt ions for Case St udy
Usi ng Case Study
Aft er you r un a base-case simulat ion, you may want t o r un sever al par amet r ic
cases for t he same flowsheet . You can use t he Case St udy t ool t o r un mult iple
simulat ion cases for t he same flowsheet when you make bat ch r uns. Case St udy
will per for m a flowsheet simulat ion for each case in a ser ies. The Case St udy block
does not affect t he base-case simulat ion or t he base-case r epor t .
ASPEN PLUS gener at es a r epor t for each case. You can t ailor t he case r epor t s t o
cont ain only t hose r epor t sect ions of int er est .
ASPEN PLUS ignor es a Case St udy block when you make int er act ive r uns fr om
t he user int er face. See Chapt er 11, Running Your Simulat ion for mor e
infor mat ion on bat ch r uns.
26-2 ASPEN PLUS User Guide
Ver sion 10
Case Study
Creati ng a Case Study
To creat e a Case St udy:
1. Fr om t he Dat a menu, point t o Model Analysis Tools, t hen Case St udy.
2. On t he Case St udy Set up Var y sheet , ident ify t he var iables you want t o
change fr om case t o case. See Ident ifying Case St udy Var iables, t his chapt er .
3. On t he Case St udy Set up Specificat ions sheet , specify values for t he case
st udy var iables for each case. See Specifying Values for Case St udy Var iables,
t his chapt er .
4. If you want t o specify r epor t opt ions, use t he Case St udy Repor t Opt ions for m.
See Specifying Repor t Opt ions for Case St udies , t his chapt er .
Identi fyi ng Case Study Vari ables
Use t he Case St udy Set up Var y sheet t o ident ify flowsheet var iables you want t o
change fr om case t o case. You can only change block input , pr ocess feed st r eam,
and ot her input var iables. Result var iables cannot be modified dir ect ly.
To ident ify t he var iables you want t o change fr om case t o case:
1. On t he Case St udy Set up for m, select t he Var y t ab.
2. On t he Var iable Number field, click t he down ar r ow and select <new> fr om
t he list .
3. In t he Manipulat ed Var iable Type field, select a var iable t ype.
4. ASPEN PLUS aut omat ically shows t he fields necessar y t o uniquely ident ify
t he flowsheet var iables. Complet e t he fields t o define t he var iable. See
Chapt er 18, Accessing Flowsheet Var iables, for mor e infor mat ion on accessing
var iables.
5. You have t he opt ion of labeling t he var iables for t he r epor t . Use t he Repor t
Labels Line 1 t o Line 4 fields t o define t hese labels.
6. Repeat st eps 2-5 unt il you have ident ified all case st udy var iables.
ASPEN PLUS User Guide 26-3
Ver sion 10
Chapter 26
Speci fyi ng Values for Case Study
Vari ables
Use t he Case St udy Set up Specificat ions sheet t o specify values for t he case st udy
var iables.
To specify values for case st udy var iables:
1. On t he Case St udy Set up for m, select t he Specificat ions t ab.
2. On t he Case Number field, click t he down ar r ow and select <new> fr om t he
list .
3. In t he New It em dialog box, ent er an ID or accept t he default ID. The ID must
be an int eger .
4. In t he Values for Manipulat ed Var iable field, ent er a value for each var iable.
Ent er mult iple var iable values in t he same or der as you ident ified t hem on
t he Var y sheet .
5. To ent er anot her case, r epeat st eps 2 and 3 unt il you have defined all t he
cases you want t o r un.
On t he Case St udy Set up Specificat ions sheet , you can also:
• Reset conver gence and unit oper at ion r est ar t flags for blocks
• Rest or e init ial values for t ear st r eams and feed st r eams
• Ent er t he case r epor t descr ipt ion
Resetti ng Ini ti al Values
Use t he Case St udy Set up Specificat ions sheet t o r eset conver gence and unit
oper at ion r einit ializat ion opt ions for blocks. You can also r est or e init ial values for
t ear st r eams, feed st r eams manipulat ed by design specificat ions, opt imizat ion
blocks, and For t r an blocks. By default , blocks or st r eams ar e not r einit ialized. It
is usually most efficient t o begin t he calculat ion for a new case wit h t he r esult s of
t he pr evious case.
To r einit ialize blocks:
1. On t he Case St udy Set up for m, select t he Specificat ions t ab.
2. In t he Blocks t o be Reinit ialized field, select eit her Include Specified Blocks or
Reinit ialize All Blocks.
3. If you choose Include Specified Blocks, select t he unit oper at ion blocks and/or
t he conver gence blocks t o be r einit ialized.
26-4 ASPEN PLUS User Guide
Ver sion 10
Case Study
To r einit ialize st r eams:
1. On t he Case St udy Set up for m, select t he Specificat ions t ab.
2. In t he St r eams t o be Reinit ialized field, select eit her Include Specified
St r eams or Reinit ialize All St r eams.
3. If you choose Include Specified St r eams, select t he st r eams t o be r einit ialized.
Enteri ng a Descri pti on
Use t he Case St udy Set up Specificat ions sheet t o ent er t he case r epor t
descr ipt ion, which will appear as a t it le in t he case r epor t .
To ent er a case r epor t descr ipt ion:
1. On t he Case St udy Set up for m, select t he Specificat ions t ab.
2. Click t he Descr ipt ion but t on.
3. Ent er t he descr ipt ion
4. Click Close.
Speci fyi ng Report Opti ons for Case
Studi es
Use t he Case St udy Repor t Opt ions for m t o specify which sect ions of t he r epor t t o
include or suppr ess in t he case r epor t s. A separ at e r epor t is gener at ed for each case
and appended t o t he r epor t file. If you specified r epor t opt ions for t he base case on
t he Set up Repor t Opt ions for m, and would like t he same opt ions for t he case
r epor t s, you must r e-specify t he r epor t opt ions on t he Case St udy Repor t Opt ions
sheet .
Any opt ions for Block r epor t s which you specified for t he base case on t he Set up
Repor t Opt ions Block sheet or on t he BlockOpt ions Repor t Opt ions sheet for t he
block also applies t o t he case r epor t s.
ASPEN PLUS User Guide 26-5
Ver sion 10
Chapter 26
The following t able shows what you can specify and wher e:
To specify ReportOptions Sheet
Whether to generate a report file and which sections of the report to
include
General
Which flowsheet option reports to include in the report file Flowsheet
Which block reports to include in the report file Block
Which streams to include in the report file and the format for the
streams
Stream
Whether to generate additional stream reports, and if so the streams
to include in the report file and the format for the streams
Supplementary Stream
y y y y
26-6 ASPEN PLUS User Guide
Ver sion 10
Case Study
ASPEN PLUS User Guide 27-1
Ver sion 10
Chapter 27
27 Specifying Reactions and
Chemistry
This chapt er descr ibes how t o define r eact ion syst ems in ASPEN PLUS
including:
• About React ions and Chemist r y
• About Elect r olyt es Chemist r y
• Specifying Elect r olyt es Chemist r y
• Specifying Power Law React ions for React or s and Pr essur e Relief Syst ems
• React ions Wit h Solids
• Specifying LHHW React ions for React or s and Pr essur e Relief Syst ems
• Specifying React ions for React ive Dist illat ion
• Using a User Kinet ic Subr out ine
About Reacti ons and Chemi stry
Ther e ar e t wo t ypes of r eact ion syst ems and ASPEN PLUS uses differ ent met hods
for simulat ing t hem:
Type of reaction system Description Use this Data Browser Form
Electrolytes solution chemistry Reactions involving the formation of
ionic species
Chemistry
Non-electrolyte reactions Rate-controlled or equilibrium limited.
For reactors and reactive distillation
modeling.
Reactions
27-2 ASPEN PLUS User Guide
Ver sion 10
Specifying
Reactions
and
Chemistry
Reacti ons
Rat e-cont r olled and non-elect r olyt e equilibr ium r eact ions ar e specified as
React ion IDs t hat can be r efer enced in kinet ic r eact or s, columns, and pr essur e
r elief calculat ions. These r eact ions can be used by:
• RadFr ac, Rat eFr ac, and Bat chFr ac for r eact ive dist illat ion
• RBat ch, RCSTR, and RPlug, t he kinet ics-based r eact or models
• Pr essur e Relief model for pr essur e r elief calculat ions in r eact ive syst ems
The r eact ion kinet ics of r at e-based r eact ions can be r epr esent ed using any of t he
following expr essions:
• Power Law kinet ic model
• Langmuir -Hinshelwood-Hougen-Wat son (LHHW) kinet ic model (not
applicable t o r eact ive dist illat ion syst ems)
• User -defined kinet ic model
Chemi stry
Elect r olyt e solut ion chemist r y is specified as a Chemist r y ID t hat can be
r efer enced on t he Pr oper t ies Specificat ion Global sheet and on t he BlockOpt ions
Pr oper t ies sheet s for individual unit oper at ion blocks. Unlike non-elect r olyt e
r eact ions which ar e specified and execut ed only wit hin cer t ain unit oper at ion
blocks and pr essur e r elief calculat ions, elect r olyt e chemist r y definit ions become
par t of t he physical pr oper t y specificat ions for a simulat ion or flowsheet sect ion.
They ar e used for all calculat ions (in any st r eam or unit oper at ion block ) which
use t hat pr oper t y specificat ion.
About Electrolytes Chemi stry
In elect r olyt e syst ems, molecular species dissociat e par t ially or complet ely in
solut ion and/or pr ecipit at e as salt s. Examples include t he following syst ems:
• Sour wat er (H
2
S-NH
3
-CO
2
-Wat er )
• Amines
• Acids (HCl-Wat er )
• Br ine (NaCl-Wat er )
Elect r olyt e syst ems ar e char act er ized by t heir base molecular component s (t he
appar ent component s), and by:
• Species r esult ing fr om dissociat ion and/or pr ecipit at ion, such as ions and
salt s
• Compounds for med t hr ough chemical r eact ions among t he species
ASPEN PLUS User Guide 27-3
Ver sion 10
Chapter 27
Ther e ar e t hr ee t ypes of elect r olyt e r eact ions:
Type Example
Partial dissociation equilibria

HCl + H
2
O ÏÐ H
3
O
+
+ Cl
-
Salt precipitation equilibria

NaCl (Salt) ÏÐ Na
+
+ Cl
-
Complete dissociation NaCl (liquid phase) Ð Na
+
+ Cl
-

Equilibrium constants are required to model these reactions. They can be calculated from correlations (as a function of
temperature) or from Gibbs free energy.
Collect ively t he species and r eact ions ar e r efer r ed t o as t he elect r olyt es
chemist r y. Elect r olyt es chemist r y must be modeled cor r ect ly for accur at e
simulat ion r esult s. Nor mally t his r equir es exper t knowledge of t he solut ion
chemist r y. In most cases, however , t he ASPEN PLUS Elect r olyt es Wizar d can
gener at e t he species and r eact ions for you, using a built -in knowledge base of
r eact ions, equilibr ium const ant dat a, and possible ionic species. For mor e
infor mat ion on t he Elect r olyt es Wizar d, see Chapt er 6.
Speci fyi ng Electrolytes Chemi stry
To specify t he elect r olyt es chemist r y for a simulat ion, you must :
1. Define t he complet e set of component s pr esent (including ions, salt s, and
ot her species gener at ed by r eact ion) on t he Component s Specificat ion
Select ion sheet .
2. Define t he st oichiomet r y and r eact ion t ype, using t he React ions Chemist r y
St oichiomet r y sheet .
3. Specify t he concent r at ion basis, t he t emper at ur e appr oach t o equilibr ium,
and coefficient s for t he equilibr ium const ant expr ession, using t he React ions
Chemist r y Equilibr iumConst ant s sheet .
It is r ecommended t hat you use t he Elect r olyt es Wizar d t o define bot h t he
component s and r eact ions. The Elect r olyt es Wizar d:
• Uses a built -in knowledge base t o gener at e t he elect r olyt e component s and
r eact ions
• Accesses t he ASPEN PLUS elect r olyt es r eact ion dat abase for equilibr ium
const ant dat a
For infor mat ion on t he Elect r olyt es Wizar d, see Chapt er 6.
You can define your own elect r olyt e chemist r y, or you can view or modify t he
chemist r y gener at ed by t he Elect r olyt es Wizar d.
27-4 ASPEN PLUS User Guide
Ver sion 10
Specifying
Reactions
and
Chemistry
To define, view, or modify elect r olyt e chemist r y:
1. Fr om t he Dat a menu, point t o React ions t hen Chemist r y.
2. To cr eat e a new Chemist r y ID, click New on t he React ions Chemist r y Object
Manager . Ent er an ID in t he Cr eat e new ID dialog box or accept t he default
ID, and click OK.
3. To modify an exist ing Chemist r y ID, select it s name in t he Object Manager
and choose Edit .
4. Follow t he inst r uct ions in subsequent sect ions of t his chapt er for det ails on
defining each t ype of r eact ion wit hin a Chemist r y ID.
The following sect ions explain how t o cr eat e new r eact ions wit hin an exist ing
Chemist r y ID, by specifying st oichiomet r y and calculat ions opt ions for t he
equilibr ium const ant . You can specify any number of r eact ions wit hin a
Chemist r y ID.
You also can have any number of Chemist r y IDs in your simulat ion. Because t he
Chemist r y ID becomes par t of t he t ot al Pr oper t y Met hod definit ion, you can
specify differ ent Chemist r y IDs anywher e you use differ ent Pr oper t y Met hods,
such as flowsheet sect ions or individual unit oper at ion blocks. For mor e
infor mat ion on specifying mult iple Pr oper t y Met hods wit hin a flowsheet , see
Chapt er 7.
Defi ni ng Stoi chi ometry for Electrolytes Chemi stry
Equi li bri um Ioni c Reacti ons
Equilibr ium ionic r eact ions descr ibe t he par t ial dissociat ion of weak elect r olyt es
and ot her liquid phase equilibr ia. Each equilibr ium ionic r eact ion wit hin a
Chemist r y ID is r efer enced wit h a r eact ion number (for example, 1, 2, 3, et c.)
To define a new r eact ion number and specify t he st oichiomet r y for an ionic
equilibr ium r eact ion:
1. On t he React ions Chemist r y St oichiomet r y sheet for your Chemist r y ID, click
New.
2. On t he Select React ion Type dialog box, Equilibr ium is t he default r eact ion
t ype. Ent er an ID or accept t he default ID and click OK. The ID must be an
int eger .
3. On t he Equilibr ium React ion St oichiomet r y dialog box, ent er t he component s
and st oichiomet r ic coefficient s t hat make up your r eact ion. Coefficient s should
be negat ive for r eact ant s and posit ive for pr oduct s.
ASPEN PLUS User Guide 27-5
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4. Click Close when finished. You should see your new r eact ion list ed on t he
St oichiomet r y sheet wit h t he infor mat ion displayed in equat ion for m.
5. Repeat st eps 1-4 for each addit ional ionic equilibr ium r eact ion.
Salt Preci pi tati on Reacti ons
Salt pr ecipit at ion r eact ions descr ibe t he for mat ion or dissolut ion of salt s in
equilibr ium wit h t he liquid phase. Each salt pr ecipit at ion r eact ion wit hin a
Chemist r y ID is r efer enced by t he component name of t he salt .
To define t he st oichiomet r y for a new salt pr ecipit at ion r eact ion:
1. On t he React ions Chemist r y St oichiomet r y sheet for your Chemist r y ID, click
New.
2. On t he Select React ion Type dialog box, select Salt in t he Choose React ion
Type fr ame.
3. In t he Ent er Salt Component ID field, select t he name of t he salt for which
you ar e defining t he r eact ion, and click OK.
4. On t he Salt Dissolut ion St oichiomet r y dialog box, ent er t he component s and
st oichiomet r ic coefficient s for t he pr oduct s (ions) for med by t he dissolut ion of
t he salt .
5. Click Close when finished. You should see your new r eact ion list ed on t he
St oichiomet r y sheet wit h t he infor mat ion displayed in equat ion for m.
6. Repeat st eps 1-5 for each addit ional salt pr ecipit at ion r eact ion.
Complete Di ssoci ati on Reacti ons
Complet e dissociat ion r eact ions descr ibe t he complet e dissociat ion of st r ong
elect r olyt es in t he liquid phase. These r eact ions do not have equilibr ium
const ant s. Each complet e dissociat ion r eact ion wit hin a Chemist r y ID is
r efer enced by t he name of t he dissociat ing component .
To define t he st oichiomet r y for a new complet e dissociat ion r eact ion:
1. On t he React ions Chemist r y St oichiomet r y sheet for your Chemist r y ID, click
New.
2. On t he Select React ion Type dialog box, select Dissociat ion in t he Choose
React ion Type fr ame.
3. In t he Ent er Dissociat ing Elect r olyt e field, select t he name of t he component
for which you ar e defining t he r eact ion, and click OK.
4. On t he Elect r olyt e Dissociat ion St oichiomet r y dialog box, ent er t he
component s and st oichiomet r ic coefficient s for t he dissociat ion pr oduct s.
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5. Click Close when finished. You should see your new r eact ion list ed on t he
St oichiomet r y sheet wit h t he infor mat ion displayed in equat ion for m.
6. Repeat st eps 1-5 for each addit ional complet e dissociat ion r eact ion.
Defi ni ng Equi li bri um Constants for Electrolytes
Chemi stry
Equilibr ium const ant s ar e r equir ed t o model equilibr ium ionic r eact ions and salt
pr ecipit at ion r eact ions. ASPEN PLUS can calculat e t hese equilibr ium const ant s
fr om cor r elat ions (as a funct ion of t emper at ur e) or fr om r efer ence st at e Gibbs
fr ee ener gy (available in t he ASPEN PLUS dat abanks).
To define how t he equilibr ium const ant s will be calculat ed for t he equilibr ium ionic
r eact ions and salt pr ecipit at ion r eact ions wit hin your Chemist r y ID:
1. On t he React ions Chemist r y for m for your Chemist r y ID, select t he
Equilibr ium Const ant s sheet .
2. Choose t he concent r at ion basis for equilibr ium const ant s in t he Concent r at ion
Basis For Keq list . The concent r at ion basis det er mines how t he equilibr ium
const ant is calculat ed:
Concentration Basis Equilibrium Constant Definition

Mole-Frac (default) K = Π(x
i
γ
i
)
ν
I
Molal K = Π(m
i
γ
i
)
ν
i


Where:
K = Equilibrium constant
x = Component mole fraction
m = Molality (gmole/kg-H
2
O)
γ = Activity coefficient
ν = Stoichiometric coefficient
i = Component index
Π is the product operator.
All properties refer to the liquid phase.
3. You can specify a Temper at ur e Appr oach t o Equilibr ium t hat applies t o all
ionic equilibr ium and salt pr ecipit at ion r eact ions defined in t he Chemist r y
ID. The t emper at ur e appr oach you specify is added t o t he st r eam or block
t emper at ur e t o comput e t he equilibr ium const ant s. If you do not specify a
t emper at ur e appr oach, ASPEN PLUS uses a default value of 0.
4. Use t he Hydr at e-Check field t o select t he met hod t hat ASPEN PLUS uses t o
det er mine which hydr at e t o pr ecipit at e when you have specified mult iple
hydr at es as pr ecipit at ion r eact ions for a salt .
ASPEN PLUS User Guide 27-7
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Chapter 27
Hydrate-check Method Information
Rigorous (default) Uses Gibbs free energy minimization to select the hydrate. Allows ASPEN
PLUS to predict the formation of the correct hydrate for salts with multiple
hydrates.
Approximate Uses the lowest solubility product value at the system temperature to select
the hydrate. Requires less computation time than the rigorous method.
5. Select t he appr opr iat e r eact ion t ype (Equilibr ium React ion or Salt ), and
choose t he appr opr iat e r eact ion fr om t he list .
6. Leave t he equilibr ium coefficient s blank.
– or –
Ent er coefficient s for t he built -in equilibr ium const ant expr ession:
ln (Keq) = A + B / T + C*ln (T) + D*T
Wher e:
Keq = Equilibr ium const ant
T = Temper at ur e in Kelvin
A, B, C, D = User supplied coefficient s
The definit ion of K depends on t he concent r at ion basis select ed.
If coefficient s ar e not ent er ed, ASPEN PLUS comput es t he equilibr ium
const ant fr om t he r efer ence st at e Gibbs fr ee ener gies of for mat ion.
Repeat st eps 5 and 6 for all ionic equilibr ium r eact ions and salt pr ecipit at ion
r eact ions included in t he Chemist r y ID. Because complet e dissociat ion r eact ions
do not have equilibr ium const ant s, not hing on t he Equilibr ium Const ant s sheet
applies t o r eact ions of t his t ype.
Speci fyi ng Power Law Reacti ons for
Reactors and Pressure Reli ef Systems
Power law React ion IDs can r epr esent equilibr ium r eact ions, or r at e-cont r olled
r eact ions r epr esent ed by t he power law. To use a Power law React ion ID in t he
ASPEN PLUS r eact or models RCSTR, RPlug, and RBat ch, or for t he pr essur e
r elief calculat ions in Pr es-Relief, you need t o:
• Define t he t ype and st oichiomet r y of t he r eact ions
• Ent er equilibr ium or kinet ic par amet er s
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RPlug, RBat ch, and Pr es-Relief can handle r at e-cont r olled r eact ions. RCSTR can
handle bot h r at e-cont r olled and equilibr ium r eact ions.
To cr eat e a new Power law React ion ID:
1. Fr om t he Dat a menu, point t o React ions t hen React ions.
2. To cr eat e a new React ion ID, click New in t he React ions Object Manager .
3. In t he Cr eat e New ID dialog box, ent er a r eact ion ID in t he Ent er ID field, or
accept t he default ID.
4. Select Power law in t he Select Type list , and click OK.
Once t he React ion ID is cr eat ed, ASPEN PLUS br ings you t o t he
St oichiomet r y sheet wher e you can begin defining r eact ions wit hin t he
React ion ID. Ther e ar e t wo t ypes of r eact ions allowed in a Power law t ype
React ion ID.
Type For
Equilibrium Equilibrium reactions
Kinetic Rate-controlled reactions

5. To specify t he individual r eact ions wit hin your r eact ion ID, follow t he
inst r uct ions in subsequent sect ions of this chapter for t he t ype of r eact ion you
want t o cr eat e.
Equi li bri um Reacti ons (for RCSTR only)
To add equilibr ium t ype r eact ions t o your Power law React ion ID:
1. Click New on t he React ions St oichiomet r y sheet of your Power law React ion
ID.
2. On t he Edit React ion dialog box, select Equilibr ium fr om t he React ion Type
list . The r eact ion number is ent er ed aut omat ically.
3. Ent er component s and st oichiomet r ic coefficient s t o define t he r eact ion.
Coefficient s should be negat ive for r eact ant s and posit ive for pr oduct s. You
should not specify exponent s for equilibr ium r eact ions.
4. Click Close when finished. You should see your new r eact ion number , t ype,
and equat ion displayed on t he St oichiomet r y sheet .
5. Repeat st eps 1 t hr ough 4 for each addit ional equilibr ium r eact ion.
6. Select t he Equilibr ium t ab on t he React ions for m t o open t hat sheet .
7. On t he Equilibr ium sheet , select a r eact ion fr om t he list at t he t op of t he
sheet .
ASPEN PLUS User Guide 27-9
Ver sion 10
Chapter 27
8. Specify t he phase in which t he r eact ion will occur in t he React ing Phase list .
The default is t he liquid phase.
9. If t he r eact ion does not act ually r each equilibr ium, you can ent er a
t emper at ur e appr oach t o equilibr ium in t he Temper at ur e Appr oach t o
Equilibr ium field. The number of degr ees you ent er will be added t o t he
r eact or t emper at ur e t o comput e t he equilibr ium const ant .
10. Choose whet her you want t o comput e Keq fr om Gibbs ener gies or fr om a built
in polynomial expr ession by select ing t he appr opr iat e opt ion.
If you choose Comput e Keq Fr om Gibbs Ener gies, you do not need t o ent er
coefficient s for t he equilibr ium const ant . ASPEN PLUS will comput e t he Keq
fr om t he r efer ence st at e Gibbs fr ee ener gy of t he component s.
11. If you choose Comput e Keq Fr om Built -In Expr ession, ent er coefficient s for
t he built -in equilibr ium const ant expr ession, and choose a basis for t he
equilibr ium const ant :
ln Keq = A + B/ T + C*ln(T) + D*T
Wher e:
Keq = Equilibr ium const ant
T = Temper at ur e in Kelvin
A, B, C, D = User -supplied coefficient s

The definit ion of Keq depends on t he basis you select in t he Keq Basis list .
Keq Basis Equilibrium Constant Definition

Mole gamma (default) Keq = Π (x
i
γ
i
)
υ
i
(liquid only)
Molal gamma Keq = Π (m
i
γ
i
)
υ
i
(electrolytes, liquid only)
Mole fraction Keq = Π (x
i
)
υ
i
Mass fraction Keq = Π (x
i
m
)
υ
i
Molarity Keq = Π (C
i
)
υ
i
Molality Keq = Π (m
i
)
υ
i
(liquid only)
Fugacity Keq = Π (f
i
)
υ
i
Partial pressure Keq = Π (p
i
)
υ
i
(vapor only)
Mass concentration Keq = Π (C
i
m
)
υ
i
27-10 ASPEN PLUS User Guide
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Chemistry


Where:
Keq = Equilibrium constant
x = Component mole fraction
x
m
= Component mass fraction
C = Molarity (kgmole/m
3
)
m = Molality (gmole/kg-H
2
O)
γ = Activity coefficient
f = Component fugacity (N/m
2
)
p = Partial pressure (N/m
2
)
C
m
= Mass concentration (kg/m
3
)
υ = Stoichiometric coefficient (positive for products, negative for reactants)
i = Component index
Π is the product operator

12. If solids ar e pr esent , click t he Solids but t on and select t he appr opr iat e opt ions
for calculat ion of concent r at ion. For mor e infor mat ion, see React ions Wit h
Solids, t his chapt er .
13. Repeat st eps 7 t hr ough 12 for each equilibr ium r eact ion.
Rate-Controlled Reacti ons
To add kinet ic t ype r eact ions t o your Power law React ion ID:
1. Click New on t he React ions St oichiomet r y sheet of your Power law React ion
ID.
2. On t he Edit React ion dialog box, React ion Type default s t o Kinet ic, and t he
r eact ion number is ent er ed aut omat ically. Ent er component s and
st oichiomet r ic coefficient s t o define t he r eact ion. Coefficient s should be
negat ive for r eact ant s and posit ive for pr oduct s.
3. Specify power law exponent s for t he component s. These exponent s r epr esent
t he order of t he r eact ion wit h r espect t o each component . If you do not specify
an exponent for a component , ASPEN PLUS uses a default value of 0.
4. Click Close when finished. You should see your new r eact ion number , t ype,
and equat ion displayed on t he St oichiomet r y sheet .
5. Repeat st eps 1 t hr ough 4 for each addit ional kinet ic r eact ion.
6. Select t he Kinet ic sheet .
7. On t he Kinet ic sheet , select a r eact ion fr om t he list at t he t op of t he sheet .
8. Specify in which phase t he r eact ion will t ake place in t he React ing Phase
field. The default is t he liquid phase.
9. Ent er t he pr e-exponent ial fact or (k), t he t emper at ur e exponent (n), and t he
act ivat ion ener gy (E) in t he appr opr iat e fields. The pr e-exponent ial fact or
must be in t he SI unit s descr ibed lat er in t his sect ion. The t emper at ur e
exponent r efer s t o t emper at ur e in Kelvin.
ASPEN PLUS User Guide 27-11
Ver sion 10
Chapter 27
10. In t he [Ci] Basis list , select t he concent r at ion basis. The concent r at ion basis
det er mines which for m of t he power law expr ession will be used, as discussed
lat er in t his sect ion.
11. If solids ar e pr esent , click t he Solids but t on and select t he appr opr iat e opt ions
for calculat ion of concent r at ion. For mor e infor mat ion, see React ions Wit h
Solids, t his chapt er .
12. Repeat st eps 7 t hr ough 11 for each kinet ic r eact ion.
The power law expr ession depends on t he concent r at ion basis you select in t he [Ci]
Basis list :
[Ci] Basis Power Law Expression

Molarity r = kT
n
e
-E/RT
Π (C
i
)
α
i
(default)
Molality r = kT
n
e
-E/RT
Π (m
i
)
α
i
(electrolytes only)
Mole fraction r = kT
n
e
-E/RT
Π (x
i
)
α
I
Mass fraction r = kT
n
e
-E/RT
Π (x
i
m
)
α
I
Partial pressure r = kT
n
e
-E/RT
Π (p
i
)
α
i
(vapor only)
Mass concentration r = kT
n
e
-E/RT
Π (C
i
m
)
α
I

Where:
r = Rate of reaction
k = Pre-exponential factor
T = Temperature in degrees Kelvin
n = Temperature exponent
E = Activation energy
R = Universal gas law constant
x = Mole fraction
x
m
= Mass fraction
C = Molarity (kgmole/ m
3
)
m = Molality (gmole/ kg-H
2
O)
C
m
= Mass concentration (kg/ m
3
)
p = Partial pressure (N/ m
2
)
α = Concentration exponent
i = Component index
Π is the product operator.
The unit s of t he r eact ion r at e and t he pr e-exponent ial fact or depend on t he:
• Or der of t he r eact ion
• Concent r at ion basis select ed in t he [Ci] Basis list box
27-12 ASPEN PLUS User Guide
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The unit s for t he pr e-exponent ial fact or ar e as follows:
When [Ci] Basis is Units are
Molarity
Molality
Mole fraction or Mass fraction
Partial pressure
Mass concentration
Reacti ons Wi th Soli ds
When modeling r eact ive syst ems cont aining solids, t her e ar e many ways t o account
for t he effect of t hese solids in your simulat ion. ASPEN PLUS pr ovides calculat ion
opt ions t o appr opr iat ely model t he effect of your solids on t he r eact ion
st oichiomet r y, t he r eact ion r at e, and volume basis for concent r at ions. The
infor mat ion in t his sect ion is designed t o help you specify React ion IDs t hat most
accur at ely r eflect your r eact ions.

3
sec m
K kgmole
n




i
m
kgmole
m
K kgmole
n
α ∑

,
`

.
|


3
3
sec

i
O H kg
gmole
m
K kgmole
n
α ∑

,
`

.
|


2
3
sec

i
m
N
m
K kgmole
n
α ∑

,
`

.
|


2
3
sec

i
m
kg
m
K kgmole
n
α ∑

,
`

.
|


3
3
sec
ASPEN PLUS User Guide 27-13
Ver sion 10
Chapter 27
Stoi chi ometry and Reacti on Rate
When specifying a r eact ion on t he Edit React ion dialog box:
For Solids that Specify
Participate in reactions and control the
reaction rate.
Both stoichiometric coefficients and exponents.
Participate in reactions without controlling
the reaction rate.
Only the stoichiometric coefficients for these solids, without
entering exponents.
Act as catalysts by controlling reaction
rates without participating in the reactions.
Only the exponents for these solids, without entering
stoichiometric coefficients.
Are inert. Neither stoichiometric coefficients nor exponents.
Volume Basi s for Concentrati ons
When specifying infor mat ion for t he calculat ion of an equilibr ium const ant for
equilibr ium r eact ions, or a r eact ion r at e for kinet ic r eact ions, solid component s
can eit her be included or ignor ed in t he denominat or t er m of concent r at ions. To
cont r ol how t hese calculat ions ar e per for med, use t he Solids but t on on
Equilibr ium sheet or t he Kinet ic sheet of your React ion ID.
The Solids dialog box allows t he following specificat ions wit h r egar d t o t he
denominat or t er m of component concent r at ions:
• For liquid and vapor component concent r at ions, you can include t he r eact ing
phase only, or t he r eact ing phase and t he solid phase, by clicking t he
appr opr iat e opt ion in t he For Liquid or Vapor Component fr ame. The default
is t o include only t he r eact ing phase.
• For solid component concent r at ions, you can include t he solid phase only, or
t he solid and t ot al liquid phases, by clicking t he appr opr iat e opt ion in t he For
Solid Component fr ame. The default is t o include only t he solid phase.
• For wolid component concent r at ions, you can also include solid component s in
all subst r eams, or only t hose in t he subst r eam of t he r eact ing solid, by click
t he appr opr iat e opt ion. The default is t o include solids in all subst r eams.
27-14 ASPEN PLUS User Guide
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Chemistry
Speci fyi ng LHHW Reacti ons for Reactors
and Pressure Reli ef Systems
To specify Langmuir -Hinshelwood-Hougen-Wat son (LHHW) kinet ics for t he
r eact or models RCSTR, RPlug, and RBat ch, or for t he pr essur e r elief calculat ions
in Pr es-Relief, you need t o:
• Define t he t ype and st oichiomet r y of t he r eact ions
• Ent er equilibr ium or kinet ic par amet er s
• Specify opt ional adsor pt ion expr essions
To specify LHHW r eact ions:
1. Fr om t he Dat a menu, point t o React ions, t hen React ions.
2. On t he React ions Object Manager , click New t o cr eat e a new React ion ID.
3. In t he Cr eat e New ID dialog box, ent er a r eact ion name in t he Ent er ID field,
or accept t he default ID.
4. Select LHHW in t he Select Type list , and click OK.
Once t he React ion ID is cr eat ed, you can begin defining r eact ions wit hin t he
React ion ID. Ther e ar e t wo t ypes of r eact ions allowed in a LHHW t ype
React ion ID.
Type For
Equilibrium Equilibrium reactions
Kinetic Rate-controlled reactions
To specify t he individual r eact ions wit hin your LHHW React ion ID, follow t he
inst r uct ions in subsequent sect ions of this chapter for t he t ype of r eact ion you want
t o cr eat e.
Equi li bri um Reacti ons for LHHW (for RCSTR only)
Specify equilibr ium r eact ions for LHHW t he same way as for Power law r eact ions.
See Specifying Power Law React ions for React or s and Pr essur e Relief Syst ems ,
this chapter.
ASPEN PLUS User Guide 27-15
Ver sion 10
Chapter 27
Rate-Controlled Reacti ons for LHHW
For r at e-cont r olled r eact ions, t he LHHW r at e expr ession can be wr it t en as:
γ ·
( ) kinetic factor)(driving force expression
(adsorption expression)
Wher e:
Kinetic factor =
Driving force expression =
Adsorption expression =
Wher e:
r = Rat e of r eact ion
k = Pr e-exponent ial fact or
T = Temper at ur e in Kelvin
n = Temper at ur e exponent
E
a
= Act ivat ion ener gy
R = Univer sal gas law const ant
C = Component concent r at ion
m = Adsor pt ion expr ession exponent
K
1
, K
2
, K
i
= Equilibr ium const ant s
υ = Concent r at ion exponent
i, j = Component index
Π is t he pr oduct oper at or , and Σ is t he summat ion oper at or .
The concent r at ion t er ms C
i
and C
j
depend on t he concent r at ion basis you select :
[C
i
] basis Concentration term C
Molarity Component molar concentration (kgmole/m
3
)
Molality Component molality (gmole/kg H
2
O)
Mole fraction Component mole fraction
Mass fraction Component mass fraction
Partial pressure Component partial pressure (N/m
2
)
Mass concentration Component mass concentration (kg/m
3
)
RT E n
a
e kT
/ −
( ) ( )
j i
j i
C K C K
υ υ
Π − Π
2 1
( ) { ¦
m
j i
j
C K
υ
Π Σ
27-16 ASPEN PLUS User Guide
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Chemistry
To add kinet ic t ype r eact ions t o your LHHW React ion ID:
1. Click New on t he React ions St oichiomet r y sheet of your LHHW React ion ID.
2. On t he Edit React ion dialog box, React ion Type default s t o Kinet ic, and t he
r eact ion number is ent er ed aut omat ically. Ent er component s and
st oichiomet r ic coefficient s t o define t he r eact ion. Coefficient s should be
negat ive for r eact ant s and posit ive for pr oduct s.
3. Click Close when finished. You should see your new r eact ion number , t ype,
and equat ion displayed on t he St oichiomet r y sheet .
4. Repeat st eps 1 t hr ough 3 for each addit ional kinet ic r eact ion.
5. Select t he Kinet ic sheet .
6. On t he Kinet ic sheet , select a r eact ion fr om t he list at t he t op of t he sheet .
7. Specify in which phase t he r eact ion will t ake place using t he React ing Phase
list . The default is t he liquid phase.
8. Ent er t he pr e-exponent ial fact or (k), t he t emper at ur e exponent (n), and t he
act ivat ion ener gy (E) in t he appr opr iat e fields of t he Kinet ic Fact or fr ame.
The pr e-exponent ial fact or must be in t he SI unit s descr ibed in Specifying
Power Law React ions for React or s and Pr essur e Relief Syst ems , t his chapt er .
The t emper at ur e exponent r efer s t o t emper at ur e in Kelvin.
9. If solids ar e pr esent , click t he Solids but t on and select t he appr opr iat e opt ions
for calculat ion of concent r at ion. For mor e infor mat ion, see React ions Wit h
Solids, t his chapt er .
10. Click t he Dr iving For ce but t on.
11. On t he Dr iving For ce Expr ession dialog box, select t he concent r at ion basis in
t he [Ci] Basis list . See Specifying Power Law React ions for React or s and
Pr essur e Relief Syst ems, this chapter, for t he definit ions of t he concent r at ion
basis opt ions.
12. Wit h t he Ent er Ter m value at t he default of Ter m 1, ent er t he concent r at ion
exponent s for r eact ant s and pr oduct s, and t he coefficient s for t he dr iving
for ce const ant (A, B, C, and D) for t er m 1 of t he dr iving for ce.
13. Select Ter m 2 in t he Ent er Ter m list .
14. Ent er t he concent r at ion exponent s for r eact ant s and pr oduct s, and t he
coefficient s for t he dr iving for ce const ant (A, B, C, and D) for t er m 2 of t he
dr iving for ce expr ession.
15. Click Close when finished wit h bot h t er ms.
16. To specify opt ional adsor pt ion expr essions, click t he Adsor pt ion but t on.
17. On t he Adsor pt ion Expr ession dialog box, ent er t he over all exponent for t he
adsor pt ion t er m in t he Adsor pt ion Expr ession Exponent field.
ASPEN PLUS User Guide 27-17
Ver sion 10
Chapter 27
18. Specify concent r at ion exponent s by select ing component s and ent er ing an
exponent for each t er m in t he adsor pt ion expr ession.
19. Specify adsor pt ion const ant s by ent er ing t he Ter m No. and specifying t he
coefficient s.
The coefficient s ar e for t he following cor r elat ion:
ln K
i
= A
i
+ B
i
/ T + C
i
* ln(T) + D
i
* T
Wher e:
K
i
= Equilibr ium const ant
T = Temper at ur e in Kelvin
A
i
, B
i
, C
i
, D
i
= User -supplied coefficient s

20. Repeat st eps 6 t hr ough 19 for each addit ional LHHW kinet ic r eact ion.
Speci fyi ng Reacti ons for Reacti ve
Di sti llati on
To specify r eact ions for r eact ive dist illat ion in t he dist illat ion models, RadFr ac,
Bat chFr ac, and Rat eFr ac, use t he React ions REAC-DIST for ms t o:
• Define r eact ion st oichiomet r y
• Ent er equilibr ium or kinet ic par amet er s
• Specify par amet er s for user -defined kinet ics
For RadFr ac and Rat eFr ac, you can also use t he React ions User for ms t o specify
user -defined kinet ics (see Using a User -Kinet ics Subr out ine, t his chapt er ). The
React ions User for ms is pr efer r ed because you can use t he same user -defined
kinet ics in r eact or or pr essur e r elief calculat ions.
To cr eat e a new dist illat ion r eact ion ID:
1. Fr om t he Dat a menu, point t o React ions t hen React ions.
2. On t he React ions Object Manager , click New t o cr eat e a new React ion ID.
3. In t he Cr eat e New ID dialog box, ent er a r eact ion name in t he Ent er ID field,
or accept t he default ID.
4. Select REAC-DIST in t he Select Type list , and click OK.
Once t he React ion ID is cr eat ed, you can begin defining r eact ions wit hin t he
React ion ID. Ther e ar e four t ypes of r eact ions allowed in a Reac-Dist React ion
ID.
27-18 ASPEN PLUS User Guide
Ver sion 10
Specifying
Reactions
and
Chemistry
Type For
Equilibrium Equilibrium reactions
Kinetic Rate-controlled reaction
Conversion Fractional conversion reaction (RadFrac only)
Salt Electrolyte salt precipitation (RadFrac only)
5. To specify t he individual r eact ions wit hin your Reac-Dist r eact ion ID, follow
t he inst r uct ions in subsequent sect ions of t his chapt er for t he t ype of
r eact ions list ed in t he pr evious t able.
Equi li bri um Reacti ons
To add equilibr ium t ype r eact ions t o your React ion ID:
1. Click New on t he React ions St oichiomet r y sheet of your Reac-Dist React ion
ID.
2. In t he Select React ion Type dialog box, Kinet ic/Equilibr ium/Conver sion is t he
default r eact ion t ype. Accept t he default React ion No. displayed or ent er a
new React ion No. Click OK.
3. On t he Edit React ion dialog box, React ion Type default s t o Equilibr ium.
Ent er component s and st oichiomet r ic coefficient s t o define t he r eact ion.
Coefficient s should be negat ive for r eact ant s and posit ive for pr oduct s. You
should not specify exponent s for equilibr ium r eact ions.
4. Click Close when finished. You should see your new r eact ion number , t ype,
and equat ion displayed on t he St oichiomet r y sheet .
5. Repeat st eps 1 t hr ough 4 for each addit ional equilibr ium r eact ion.
6. Click t he Equilibr ium sheet .
7. On t he Equilibr ium sheet , select a r eact ion fr om t he list at t he t op of t he
sheet .
8. Specify t he phase in which t he r eact ion will occur in t he React ing Phase list .
The default is t he liquid phase.
9. Specify a calculat ion basis for t he equilibr ium const ant by select ing an opt ion
in t he Keq Basis list . The basis you choose defines how t he equilibr ium
const ant will be calculat ed, as discussed lat er in t his sect ion.
10. If t he r eact ion does not act ually r each equilibr ium, you can specify
Temper at ur e Appr oach t o Equilibr ium. The t emper at ur e appr oach you ent er
will be added t o t he st age t emper at ur e t o comput e t he equilibr ium const ant .
ASPEN PLUS User Guide 27-19
Ver sion 10
Chapter 27
11. Choose whet her you want t o comput e Keq fr om Gibbs ener gies or fr om a built
in polynomial expr ession by select ing t he appr opr iat e r adio but t on.
If you choose Comput e Keq Fr om Gibbs Ener gies, you do not need t o ent er
coefficient s for t he equilibr ium const ant . ASPEN PLUS will comput e Keq
fr om t he r efer ence st at e Gibbs fr ee ener gy of t he component s. You can skip t o
st ep 12.
12. If you choose Comput e Keq Fr om Built -In Expr ession, you must ent er
coefficient s for t he built -in equilibr ium const ant expr ession:
ln Keq = A + B/ T + C*ln(T) + D*T
Wher e:
Keq = Equilibr ium const ant
T = Temper at ur e in Kelvin
A, B, C, D = User -supplied coefficient s

The definit ion of Keq depends on t he basis you select in t he Keq Basis list
box.
Kbasis Equilibrium Constant Definition

Mole gamma (default) K=Π (x
i
γ
i
)
υ
i
(liquid only)
Molal gamma K=Π (m
i
γ
i
)
υ
i
(electrolytes, liquid only)
Mole fraction K=Π (x
i
)
υ
i
Mass fraction K=Π (x
i
m
)
υ
i
Molarity K=Π (C
i
)
υ
i
Molality K=Π (m
i
)
υ
i
(liquid only)
Fugacity K=Π (f
i
)
υ
i
Partial pressure K=Π (p
i
)
υ
i
(vapor only)
Mass concentration K=Π (C
i
m
)
υ
i



Where:
K = Equilibrium constant
x = Component mole fraction
x
m
= Component mass fraction
C = Molarity (kgmole/m
3
)
m = Molality (gmole/kg-H
2
O)
γ = Activity coefficient
f = Component fugacity (N/m
2
)
p = Partial pressure (N/m
2
)
C
m
= Mass concentration (kg/m
3
)
υ = Stoichiometric coefficient (positive for products, negative for reactants)
i = Component index
Π = Product operator
27-20 ASPEN PLUS User Guide
Ver sion 10
Specifying
Reactions
and
Chemistry
All pr oper t ies r efer t o t he phase select ed in t he React ing Phase field.
13. Repeat st eps 7 t hr ough 12 for each equilibr ium r eact ion.
Rate Controlled Reacti ons
React ive dist illat ion kinet ics can be r epr esent ed wit h a built -in Power Law
expr ession, or a user kinet ics subr out ine. The following pr ocedur e shows how t o
use eit her met hod.
To add kinet ic t ype r eact ions t o your React ion ID:
1. Click New on t he React ions St oichiomet r y sheet of your Reac-Dist React ion
ID.
2. In t he Select React ion Type dialog box, Kinet ic/Equilibr ium/Conver sion is t he
default r eact ion t ype. Accept t he default React ion No. displayed or ent er a
new React ion No. Click OK.
3. On t he Edit React ion dialog box, select Kinet ic fr om t he React ion Type list .
4. Ent er component s and st oichiomet r ic coefficient s t o define t he r eact ion.
Coefficient s should be negat ive for r eact ant s and posit ive for pr oduct s.
5. Specify Power Law exponent s for each component . These exponent s r epr esent
t he order of t he r eact ion wit h r espect t o each component . If you wish t o
specify a user kinet ics subr out ine t o comput e t he r eact ion r at es, do not ent er
exponent s on t his sheet .
6. Click Close when finished. You should see your new r eact ion number , t ype,
and equat ion displayed on t he St oichiomet r y sheet .
7. Repeat st eps 1 t hr ough 6 for each addit ional kinet ic r eact ion.
8. Select t he Kinet ic sheet .
9. On t he Kinet ic sheet , select t he appr opr iat e opt ion t o use t he built -in Power
Law expr ession, or a user kinet ic subr out ine t o r epr esent t he kinet ics for t he
cur r ent React ion ID.
10. Select a r eact ion fr om t he list and specify in which phase t he r eact ion will
t ake place using t he React ing Phase list . The default r eact ing phase is liquid.
11. To use a user kinet ics subr out ine, you do not need t o ent er any fur t her
infor mat ion on t his sheet . Select t he Subr out ine t ab of t he r eact ion for m, and
specify t he subr out ine name in t he Name field.
ASPEN PLUS User Guide 27-21
Ver sion 10
Chapter 27
For RadFr ac and Rat eFr ac, you can also specify user -defined kinet ics on t he
React ions User for ms (see Using a User -Kinet ics Subr out ine, t his chapt er ).
The React ions User for ms is pr efer r ed because you can use t he same user -
defined kinet ics in r eact or or pr essur e r elief calculat ions. For mor e
infor mat ion on using and wr it ing user kinet ics models, see AS PEN PLUS
User Models.
The r est of t his pr ocedur e assumes you ar e using t he built in Power Law.
12. To use t he built -in Power Law expr ession, ent er t he pr e-exponent ial fact or
(k), t he t emper at ur e exponent (n), and t he act ivat ion ener gy (E) on t he
Kinet ic sheet of t he React ions for m. The pr e-exponent ial fact or must be in t he
SI unit s descr ibed lat er in t his sect ion. The t emper at ur e exponent r efer s t o
t emper at ur e in Kelvin.
13. In t he [Ci] Basis list , select t he concent r at ion basis. The concent r at ion basis
det er mines which for m of t he power law expr ession will be used, as discussed
lat er in t his sect ion.
14. Repeat st eps 10 t hr ough 13 for each kinet ic r eact ion.
The power law expr ession depends on t he concent r at ion basis you select in t he
[Ci] Basis list box:
[Ci] Basis Power Law Expression

Molarity r = kT
n
e
-E/RT
Π (C
i
)
α
i
(default)
Molality r = kT
n
e
-E/RT
Π (m
i
)
α
i
(electrolytes only)
Mole fraction r = kT
n
e
-E/RT
Π (x
i
)
α
i
Mass fraction r = kT
n
e
-E/RT
Π (x
i
m
)
α
i
Partial pressure r = kT
n
e
-E/RT
Π (p
i
)
α
i
(vapor only)
Mass concentration r = kT
n
e
-E/RT
Π (C
i
m
)
α
i

Where:
r = Rate of reaction
k = Pre-exponential factor
T = Temperature in degrees Kelvin
n = Temperature exponent
E = Activation energy
R = Universal gas law constant
x = Mole fraction
x
m
= Mass fraction
C = Molarity (kgmole/ m
3
)
m = Molality (gmole/ kg-H
2
O)
C
m
= Mass concentration (kg/ m
3
)
p = Partial pressure (N/ m
2
)
α = Concentration exponent
i = Component index
Π is the product operator.
27-22 ASPEN PLUS User Guide
Ver sion 10
Specifying
Reactions
and
Chemistry
The unit s of t he r eact ion r at e and t he pr e-exponent ial fact or depend on t he:
• Or der of t he r eact ion
• Holdup basis used by t he dist illat ion block
• Concent r at ion basis select ed in t he [Ci] Basis list box
The unit s for t he pr e-exponent ial fact or ar e as follows:
When [Ci] Basis is Units are
Molarity
Molality
Mole fraction or Mass fraction
Partial pressure
Mass concentration
Where holdup unit is When this is specified in the distillation block that uses the reactions
kgmole Mole holdup or residence time
kg Mass holdup
m
3
Volume holdup
) ( sec unit holdup
K kgmole
n



i
m
kgmole
unit holdup
K kgmole
n
α ∑

,
`

.
|


3
) ( sec
i
O H kg
gmole
unit holdup
K kgmole
n
α ∑

,
`

.
|


2
) ( sec
i
m
N
unit holdup
K kgmole
n
α ∑

,
`

.
|


2
) ( sec
i
m
kg
unit holdup
K kgmole
n
α ∑

,
`

.
|


3
) ( sec
ASPEN PLUS User Guide 27-23
Ver sion 10
Chapter 27
Fracti onal Conversi on Reacti ons (for RadFrac only)
Anot her way t o define r eact ions in a dist illat ion column is t o calculat e a conver sion
based on a built -in, t emper at ur e-dependent cor r elat ion.
To add conver sion t ype r eact ions t o your Reac-Dist React ion ID:
1. Click New on t he React ions St oichiomet r y sheet of your Reac-Dist React ion
ID.
2. In t he Select React ion Type dialog box, Kinet ic/Equilibr ium/Conver sion is t he
default r eact ion t ype. Accept t he default React ion No. displayed or ent er a
new React ion No. Click OK.
3. On t he Edit React ion dialog box, select Conver sion fr om t he React ion Type
list .
4. Ent er component s and st oichiomet r ic coefficient s t o define t he r eact ion.
Coefficient s should be negat ive for r eact ant s and posit ive for pr oduct s. You
should not specify exponent s for conver sion r eact ions.
5. Click Close when finished. You should see your new r eact ion number , t ype,
and equat ion displayed on t he St oichiomet r y sheet .
6. Repeat st eps 1 t hr ough 5 for each addit ional conver sion r eact ion.
7. Select t he Conver sion sheet .
8. If you have mult iple conver sion r eact ions wit hin your React ion ID, specify
whet her you want t he conver sion r eact ions t o be comput ed simult aneously, or
in ser ies. By default , conver sion r eact ions ar e assumed t o occur
simult aneously. If you want t he conver sions t o be calculat ed in ser ies, check
t he React ions Occur in Ser ies box. You must specify t he same t ype for all
conver sion r eact ions. Ser ies r eact ions t ake place in t he or der t hey ar e ent er ed.
9. Select a r eact ion fr om t he list .
10. In t he Conver sion Expr ession fr ame, select t he component on which you will
base t he conver sion of t he select ed r eact ion, in t he Key Component list .
Conver sion is defined as t he fr act ional conver sion of t he key component .
11. Ent er t he coefficient s (A, B, C and D) for t he fr act ional conver sion cor r elat ion:
Conv = A + B/ T + C*ln(T) + D*T
You can also ent er t he conver sion on t he RadFr ac React ions Conver sion
sheet , t o over r ide t he value comput ed fr om t he conver sion cor r elat ion.
27-24 ASPEN PLUS User Guide
Ver sion 10
Specifying
Reactions
and
Chemistry
Salt Preci pi tati on Reacti ons (for RadFrac only)
In addit ion t o liquid and vapor phase r eact ions, you also can specify salt
pr ecipit at ion r eact ions. These r eact ions ar e liquid/solid phase equilibr ium
r eact ions, wher e t he solid phase consist s of a single salt .
To add salt pr ecipit at ion t ype r eact ions t o your Reac-Dist React ion ID:
1. Click New on t he React ions St oichiomet r y sheet of your Reac-Dist React ion
ID.
2. On t he Select React ion Type dialog box, select Salt Pr ecipit at ion in t he
Choose React ion Type fr ame.
3. Select t he component name of t he salt in t he Pr ecipit at ing Salt list , and click
OK.
4. On t he Edit Salt dialog box, ent er component s and st oichiomet r ic coefficient s
for t he salt dissociat ion pr oduct s.
5. Click Close when finished. You should see t he new r eact ion displayed on t he
St oichiomet r y sheet r efer enced by t he component name of t he salt .
6. Repeat st eps 1 t hr ough 5 for each addit ional salt pr ecipit at ion r eact ion.
7. Select t he Salt sheet .
8. On t he Salt sheet , select a salt fr om t he Salt list .
9. If t he r eact ion does not act ually r each equilibr ium, you can specify t he
Temper at ur e Appr oach t o Equilibr ium. The t emper at ur e appr oach you ent er
will be added t o t he st age t emper at ur e t o comput e t he equilibr ium const ant .
10. Choose whet her you want t o comput e t he equilibr ium const ant (solubilit y
pr oduct ) fr om Gibbs ener gies or fr om a built in polynomial expr ession by
select ing t he appr opr iat e r adio but t on.
If you choose Comput e Keq Fr om Gibbs Ener gies, you do not need t o ent er
coefficient s for t he equilibr ium const ant . ASPEN PLUS will comput e Keq
fr om t he r efer ence st at e Gibbs fr ee ener gies of t he component s.
11. If you choose Comput e Keq Fr om Built -In Expr ession, you need t o ent er
coefficient s for t he built -in equilibr ium const ant expr ession, and choose a
concent r at ion basis for t he equilibr ium const ant in t he Keq Basis field.
The expr ession and equilibr ium const ant definit ions ar e t he same as for fluid
phase equilibr ium r eact ions. For mor e infor mat ion, see Equilibr ium React ions,
this chapter.
ASPEN PLUS User Guide 27-25
Ver sion 10
Chapter 27
If no r at e-cont r olled or fr act ional conver sion fluid-phase r eact ions ar e pr esent , it is
r ecommended t hat you specify salt pr ecipit at ion r eact ions as elect r olyt e chemist r y
r eact ions. The advant ages ar e t hat Elect r olyt e Chemist r y:
• Can be gener at ed aut omat ically by t he Elect r olyt es Wizar d
• Accesses t he ASPEN PLUS elect r olyt es r eact ion dat abase for equilibr ium
const ant dat a
See Specifying Elect r olyt es Chemist r y, t his chapt er .
Usi ng a User-Ki neti cs Subrouti ne
To use a user -supplied kinet ics subr out ine t o calculat e r eact ion r at es, you need t o
specify t he For t r an subr out ine name. Use t he React ions User for ms t o specify
user -defined kinet ics for :
• React or models (RCSTR, RPlug, and RBat ch)
• Dist illat ion models (RadFr ac and Rat eFr ac)
• Pr essur e r elief calculat ions in Pr es-Relief
For RadFr ac and Rat eFr ac, you can also use t he React ions Reac-Dist for ms t o
specify user -defined kinet ics (see Specifying React ions for React ive Dist illat ion,
t his chapt er ). You can define equilibr ium r eact ions t o be solved simult aneously
wit h r at e-cont r olled r eact ions. Only RCSTR, RadFr ac and Rat eFr ac can handle
equilibr ium r eact ions.
To specify a user For t r an subr out ine for r eact ion r at es:
1. Fr om t he Dat a menu, point t o React ions t hen React ions.
2. On t he React ions Object Manager , click New t o cr eat e a new React ion ID.
3. In t he Cr eat e New ID dialog box, ent er a r eact ion name in t he Ent er ID field,
or accept t he default ID.
4. Select User in t he Select Type list , and click OK.
5. On t he React ions St oichiomet r y sheet click New.
6. On t he Edit React ion dialog box, t he default r eact ion t ype is Kinet ic, and t he
r eact ion number is ent er ed aut omat ically. Ent er component s and
st oichiomet r ic coefficient s t o define t he r eact ion. Coefficient s should be
negat ive for r eact ant s and posit ive for pr oduct s.
7. Click Close when finished. You should see your new r eact ion displayed on t he
St oichiomet r y sheet .
8. Repeat st eps 7 t hr ough 9 for each addit ional user kinet ic r eact ion.
9. Select t he Kinet ic sheet .
27-26 ASPEN PLUS User Guide
Ver sion 10
Specifying
Reactions
and
Chemistry
10. On t he Kinet ic sheet , select a r eact ion fr om t he list and specify in which
phase t he r eact ion will t ake place using t he React ing Phase list . The default
is t he liquid phase.
11. If solids ar e pr esent , click t he Solids but t on and select t he appr opr iat e opt ions
for calculat ion of concent r at ion. See React ions Wit h Solids, t his chapt er for
det ails.
12. Select t he Subr out ine sheet .
13. On t he Subr out ine sheet , ent er t he name of t he user subr out ine, in t he Name
field. For more information on using and writing user kinetics models, see
ASPEN PLUS User Models.
For any equilibr ium r eact ions wit hin a User t ype React ion ID, specify t hem as you
would for equilibr ium r eact ions wit hin a Power law React ion ID. For det ails, see
Specifying Power Law React ions for React or s and Pr essur e Relief Syst ems , this
chapter.
y y y y
ASPEN PLUS User Guide 28-1
Ver sion 10
Chapter 28
28 Property Sets
This chapter describes:
• What is a pr oper t y set ?
• How t o specify a new or exist ing pr oper t y set
• How t o specify user pr oper t ies for use in pr oper t y set s
• Examples
About Property Sets
A pr oper t y set is a collect ion of t her modynamic, t r anspor t , and ot her pr oper t ies
t hat you can use in:
• St r eam r epor t s
• Physical pr oper t y t ables and Analysis
• Unit oper at ion model heat ing/cooling cur ve r epor t s
• Dist illat ion column st age pr oper t y r epor t s and per for mance specificat ions
• React or pr ofiles
• Design specificat ions and const r aint s
• For t r an and sensit ivit y blocks
• Opt imizat ion and Dat a-Fit blocks
ASPEN PLUS has sever al built -in pr oper t y set s t hat ar e sufficient for many
applicat ions. The list of built -in pr oper t y set s is det er mined by t he Templat e you
choose when cr eat ing a new r un. For mor e infor mat ion on Templat es,see Chapt er
2.
You can use a built -in pr oper t y set and modify it t o fit your needs, or you can
cr eat e your own pr oper t y set s. To see t he built -in set s available or select one, use
t he dr op-down list on any pr oper t y set list box. The list pr ompt s descr ibe t he
cont ent s of each built -in pr oper t y set .
28-2 ASPEN PLUS User Guide
Ver sion 10
Property Sets
Defi ni ng a Property Set
To define a pr oper t y set :
1. Fr om t he Dat a menu, click Pr oper t ies.
2. Double-click on t he Pr op-Set s folder in t he left pane of t he Dat a Br owser .
3. To cr eat e a new pr oper t y set , click New. In t he Cr eat e New ID dialog box,
ent er a new pr oper t y set ID or accept t he default ID, and click OK.
4. Once t he new pr oper t y set has been cr eat ed, t o modify it (or any exist ing
pr oper t y set ), select t he name fr om t he Object Manager and click Edit .
5. On t he Pr oper t ies sheet of t he Pr op-Set s for m, you can select pr oper t ies fr om
t he dr op-down list in t he Physical Pr oper t ies field. Choose one or mor e
pr oper t ies t o be included in your pr oper t y set . When you make a select ion, a
pr ompt appear s for each pr oper t y.
Ti p Use t he Sear ch but t on t o find t he pr oper t ies you want included in t he
pr oper t y set . For infor mat ion on using t he sear ch dialog box see Using t he
Sear ch Dialog Box, t his chapt er .
6. Select one or mor e unit s for t he pr oper t y, using t he Unit s fields.
If you select mult iple unit s t he pr oper t y is r epor t ed in each of t he unit s
select ed.
7. On t he Pr op-Set s Qualifier s sheet , specify t he following qualifier s for t he
pr oper t ies t o be calculat ed:
• Phase (t ot al mixt ur e, t ot al liquid, vapor , 1st or 2nd liquid, and solid)
• Component s
• 2nd liquid key component s (key component t o ident ify t he 2nd liquid
phase)
• Temper at ur e
• Pr essur e
• Per cent dist illed(point s on pet r oleum dist illat ion cur ves)
• Wat er basis (wet or dr y)
Some qualifier s, such as t emper at ur e and pr essur e ar e opt ional. For mor e
infor mat ion, see AS PEN PLUS Physical Property Data, chapt er 4.
When you select mult iple unit s and qualifier s, ASPEN PLUS comput es t he
pr oper t ies for each unit s specificat ion and each valid combinat ion of qualifier s.
ASPEN PLUS User Guide 28-3
Ver sion 10
Chapter 28
Usi ng the Search Di alog Box
If you want t o sear ch for a pr oper t y by it s common name, click t he Sear ch but t on
on t he Pr op-Set s Pr oper t ies sheet . A dialog box appear s wher e you can t ype t he
name or a fr agment of t he name of t he pr oper t y you want . To add a pr oper t y t o
your pr oper t y set , select t he pr oper t y you desir e and click Add. Once you have
added all t he pr oper t ies you want , click OK t o r et ur n t o t he Pr op-Set s for m.
Example of Using Search to Find Properties
Sear ching for t he wor d “viscosit y” shows a number of pr oper t ies. Kinemat ic
viscosit y has been select ed and added t o t he pr oper t y set .
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Speci fyi ng Phase Quali fi ers
The default for phase is Tot al. If a pr oper t y cannot accept Tot al phase as a
qualifier , you must ent er an appr opr iat e alt er nat ive (Liquid, Vapor , 1
st
liquid, 2
nd
liquid, or Solid).
The phases you select should be consist ent wit h t he t ype of calculat ion desir ed.
For example, if you r equest 1st and 2nd liquid phase pr oper t ies for a
heat ing/cooling cur ve for a Heat er block, t he block should per for m eit her r igor ous
t hr ee-phase or fr ee-wat er calculat ions.
Speci fyi ng Temperature and Pressure Quali fi ers
By default , ASPEN PLUS calculat es pr oper t ies at t he st r eam condit ion s.
Alt er nat ively, you can specify t he t emper at ur e and pr essur e for pr oper t y
calculat ions in t he Temper at ur e and Pr essur e fields of t he Pr op-Set s Qualifier s
sheet . These specificat ions do not affect t he composit ion of vapor and liquid
phases, which ar e det er mined at t he st r eam t emper at ur e and pr essur e.
ASPEN PLUS det er mines t he unit s for t he Temper at ur e and Pr essur e
specificat ions fr om t he Unit s-Set you specify.
Example of Property Set for Reporting Enthalpy
Define a pr oper t y set consist ing of t he pur e component liquid and vapor
ent halpies (H) of component s C1, C2, and C3, as well as t he mixt ur e ent halpies
(HMX) for t he vapor and liquid phases. HMX is calculat ed on bot h a mole and
mass basis.
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Example of Property Set for Activity Coefficients Over a Temperature
Range
Define a pr oper t y set consist ing of t he act ivit y coefficient s for component s C1 and
C2 in t he liquid phase. The act ivit y coefficient s ar e evaluat ed at 100, 200, and
300°F.
The unit s for t he t emper at ur es ent er ed will be t he t emper at ur e unit s of t he ENG
Unit s-Set , °F.
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UserDefi ned Properti es
You can define your own pr oper t ies for use in pr oper t y set s. You must supply a
For t r an subr out ine t o calculat e each pr oper t y. See AS PEN PLUS User Models for
mor e infor mat ion about user subr out ines.
To define an addit ional pr oper t y for use in pr oper t y set s:
1. Fr om t he Dat a menu, click Pr oper t ies.
2. Open t he Advanced folder by double-clicking on it in t he left pane of t he Dat a
Br owser .
3. Select User Pr oper t ies.
4. On t he User Pr oper t ies Object Manager , click New.
5. Ent er a user pr oper t y ID or accept t he default ID, and click OK
6. On t he Specificat ions sheet , select whet her your user pr oper t y will be a
st andar d pr oper t y or an Assay cur ve pr oper t y.
7. For st andar d pr oper t ies, ent er t he name of t he subr out ine t o be used for
calculat ing t he pr oper t y, in t he User Subr out ine Name field.
8. Use t he r emaining fields on t he Specificat ions sheet t o ent er infor mat ion
about t he pr oper t y.
9. On t he Unit s sheet , specify whet her you want any unit s conver sion t o be
per for med aut omat ically by ASPEN PLUS, or wit hin your user subr out ine.
y y y y
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29 Analyzing Properties
Aft er you complet e pr oper t y specificat ions, you should analyze t he pr oper t ies
pr edict ed by your model t o ensur e cor r ect r esult s. You can do t his using t he
ASPEN PLUS Pr oper t y Analysis feat ur e. Pr oper t y Analysis gener at es t ables of
physical pr oper t y values, which can be plot t ed t o visualize and bet t er under st and
t he behavior of pr oper t ies as pr edict ed by your pr oper t y specificat ions.
You can access Pr oper t y Analysis via t he following met hods:
• Many commonly used t ables and plot s can be gener at ed quickly and easily
t hr ough an int er act ive met hod accessed fr om t he Tools menu.
• Alt er nat ively, gener at ing Pr oper t y Analyses fr om t he Pr oper t ies Analysis
folder in t he Dat a Br owser Menu pr ovides t he most flexibilit y.
This chapt er discusses each met hod of using t he Pr oper t y Analysis feat ur es and
includes sever al examples.
Topics include:
• About Pr oper t y Analysis
• Gener at ing Pr oper t y Analyses Int er act ively
• Pur e component pr oper t ies
• Pr oper t ies for binar y syst ems
• Residue cur ves
• St r eam pr oper t ies
• Gener at ing Pr oper t y Analyses Using For ms
• Pur e
• Gener ic
• Binar y
• PT-Envelopes
• Residue cur ves
• Pr oper t y Met hod Specificat ions for Pr oper t y Analysis
• Examining Analysis Result s
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About Property Analysi s
The Pr oper t y Analysis feat ur e gener at es t ables of pr oper t ies fr om var iat ions in:
• Temper at ur e
• Pr essur e
• Vapor fr act ion
• Heat dut y
• Composit ion
The t ables include pr oper t y values t hat ar e defined using Pr oper t y Set s, and can
consist of t her modynamic, t r anspor t , and ot her der ived pr oper t ies. For mor e
infor mat ion on Pr oper t y Set s and t he pr oper t ies t hey can include, see chapt er s 7
and 28.
You can use Pr oper t y Analysis:
• On a st andalone basis
• In a Flowsheet r un
• In a Dat a Regr ession r un
To use Pr oper t y Analysis on a st andalone basis, specify Pr oper t y Analysis in t he
Run Type list on t he Set up Specificat ions Global sheet . Or if you ar e cr eat ing a
new r un, specify Pr oper t y Analysis in t he Run Type list of t he New dialog box.
Generati ng Property Analyses
Interacti vely
This sect ion descr ibes how t o gener at e many common analyses int er act ively,
using t he Analysis commands fr om t he Tools menu.
This met hod aut omat es many of t he st eps r equir ed t o gener at e a Pr oper t y
Analysis, and defines built -in plot s t hat pr ovide quick and easy access t o
commonly used infor mat ion.
If t he infor mat ion you r equir e can be gener at ed fr om t he int er act ive Analysis
commands, t his is always quicker and easier t han cr eat ing t he Analysis using
for ms.
If you r equir e pr oper t y infor mat ion t hat is not available fr om t he int er act ive
Analysis commands, you should cr eat e t he Analysis manually using for ms. See
subsequent sect ions of t his chapt er for det ails on cr eat ing Analyses manually
using for ms.
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You can use t he int er act ive Analysis commands at any t ime aft er you complet e
t he pr oper t ies specificat ions.
The int er act ive Analysis commands can gener at e:
• Pur e component pr oper t ies
• Pr oper t ies for binar y syst ems
• Residue maps for t er nar y syst ems
• St r eam pr oper t ies. To gener at e st r eam pr oper t ies, you must define at least
one mat er ial st r eam.
Pure Component Properti es
Use t he int er act ive Analysis Pur e commands t o calculat e and display pur e
component pr oper t ies as a funct ion of t emper at ur e t o:
• Check pur e component dat a and par amet er values
• Compar e pr oper t ies for component s t hat belong t o t he same family. Family
plot s can r eveal incor r ect t r ends.
• Det er mine whet her t he pr oper t y is ext r apolat ed cor r ect ly when t emper at ur es
ar e out side cor r elat ion limit s
To gener at e pur e component pr oper t ies as a funct ion of t emper at ur e, using t he
int er act ive Analysis Pur e commands:
1. Ensur e your Set up, Component s, and Pr oper t ies specificat ions ar e complet e.
2. Fr om t he Tools menu, click Analysis, t hen Pr oper t y, t hen Pur e.
On t he Pur e Component Pr oper t ies Analysis dialog box, most of t he r equir ed
infor mat ion is set t o default s, including:
Item Information
Property Method The global property method is used, as specified on the Properties
Specifications Global sheet. You can select any Property Method that
appears on the Properties Specifications form.
Temperature The default is a temperature range from 0 to 25°C. You can enter a new
range by modifying the lower and upper temperatures, or you can change
from a temperature range to a temperature list, and specify a list of discreet
temperature values.
Number of points to be tabulated The default is 41 points. You can change the number of points, or enter a
temperature increment
Pressure The default is 1 atm. You must change the default for vapor properties, for liquid
properties near the critical point., and properties generated from EOS property
methods
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3. Fr om t he Pr oper t y list box, select t he pr oper t y t o be t abulat ed.
The Pr oper t y list box displays t he pr oper t ies of t he t ype shown in t he
Pr oper t y Type list box.
To focus your sear ch for a pr oper t y, you can change t he pr oper t y t ype t o
Ther modynamic or Tr anspor t . To see a list of all available pr oper t ies, change
t he pr oper t y t ype t o All.
This t able shows t he available t her modynamic pr oper t ies:
Property Property
Availability Free energy
Constant pressure heat capacity Enthalpy
Heat capacity ratio Fugacity coefficient
Constant volume heat capacity Fugacity coefficient pressure correction
Free energy departure Vapor pressure

Free energy departure pressure correction Density
Enthalpy departure Entropy
Enthalpy departure pressure correction Volume
Enthalpy of vaporization

Sonic velocity
Entropy departure

Ideal and activity coefficient property methods only
This t able shows t he available t r anspor t pr oper t ies:
Property Property
Thermal conductivity Surface tension
Viscosity
Opt ionally you can specify t he unit s for t he select ed pr oper t y in t he Unit s list .
If you do not specify t he unit s, t hey will be det er mined by t he out put r esult s
Unit s-set specified on t he Set up Specificat ions Global sheet .
4. Select t he phase(s) for which you want t he pr oper t y t o be r epor t ed, by clicking
one or mor e of t he Phase check boxes: Vapor , Liquid or Solid. Liquid is t he
default . Not all phases ar e valid for all pr oper t ies. For a list of valid phases
for each pr oper t y, see AS PEN PLUS Physical Property Data, chapt er 4.
5. Choose component s by select ing one or mor e fr om t he Available Component s
list , and clicking t he r ight ar r ow but t on t o move t hem t o t he Select ed
Component s list .
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6. When finished, click Go t o gener at e t he r esult s.
– or –
Click Save As For m t o save t he int er act ive Pr oper t y Analysis you have
cr eat ed t o for ms wit hin t he Pr oper t ies Analysis sect ion of t he Dat a Br owser
menu. Saving an int er act ive Pr oper t y Analysis as for ms, allows you t o
pr eser ve t he input and r esult s of t his Pr oper t y Analysis t o view or modify at a
lat er t ime. For mor e infor mat ion on using for ms t o cr eat e Pr oper t y Analyses,
see Cr eat ing A Pr oper t y Analysis, t his chapt er .
ASPEN PLUS calculat es t he pr oper t y at t he t emper at ur e values you specify.
Result s appear in a for m window and a plot . The plot displays r esult s for all
component s you select .
Example of Examining Component Vapor Pressures
Calculat e and display t he vapor pr essur es of CCL
4
, CH
2
CL
2
, and CHCL
3
, bet ween
50 and 200°F, using t he IDEAL Pr oper t y Met hod. To do t his:
1. Fr om t he Tools menu, point t o Analysis, t hen Pr oper t y, t hen Pur e.
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2. The Pur e Component Pr oper t ies Analysis dialog box appear s.
3. When you have finished choosing your component s, click Go t o gener at e t he
r esult s.
Tabular r esult s for m:
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Chapter 29
Plot t ed Result s:
Properti es for Bi nary Systems
You can gener at e common phase diagr ams for binar y syst ems t o:
• Check t he validit y of dat a and par amet er values
• Assess t he degr ee of nonidealit y
• Check for exist ence of azeot r opes
• Check for exist ence of t wo liquid phases
• Check qualit y of ext r apolat ion of t he model
To gener at e pr oper t ies for binar y syst ems use t he Analysis Binar y commands. To
do t his:
1. Ensur e your Set up, Component s, and Pr oper t ies specificat ions ar e complet e.
2. Fr om t he Tools menu, click Analysis, t hen Pr oper t y, t hen Binar y.
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3. On t he Binar y Analysis dialog box, choose t he t ype of Analysis in t he Analysis
Type list box:
Use analysis type To tabulate
Txy Temperature (T) versus liquid (x) and vapor (y) compositions at given
pressures
Pxy Pressure (P) versus liquid (x) and vapor (y) compositions at given temperatures
Gibbs energy of mixing Gibbs energy of mixing versus liquid compositions at given temperatures and
pressures. Used to detect the formation of two liquid phases.
For all t hr ee t ypes of Binar y Analysis, you can accept t he default set t ings or
specify t he following infor mat ion:
Item Information
Components Two are required. Use the Component 1 and Component
2 lists to choose the pair of components you wish to study.
Only conventional components that are not solids or ions
are allowed. Defaults are the first two conventional
components listed on the Components Specifications
Selection sheet.
Composition basis - Mole fraction or mass fraction The default is mole fraction.
Composition component This designates which component’s composition is varied
to generate the results. The default is the component
selected as Component 1.
Composition - range or list To determine at what compositions ASPEN PLUS will
perform its calculations, you can specify a composition
range or a composition list. The default is the full
composition range between pure component 1 and pure
component 2. You can either modify the default
composition range, or change to a composition list, and
specify a list of discreet compositions.
Number of points to generate The default is 41 points. You can modify the number of
points, or specify an increment of composition. Note that
this only applies when using a composition range.
Property Method, Henry Components, Chemistry ID, and
simulation approach
Defaults are obtained from the Properties Specifications
Global sheet. For electrolyte systems, you should use the
apparent components approach.
The r emaining specificat ions for an int er act ive Binar y Analysis depend on t he
Analysis t ype. The following sections provide instructions for specifying each type of
Analysis.
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Chapter 29
Completi ng the Speci fi cati ons for Txy Bi nary Analysi s
To complet e t he specificat ions for a Txy t ype Binar y Analysis, you can eit her
modify t he following specificat ions or accept t he default s.
For You can specify The default is
Valid Phases Rigorous Vapor-Liquid, Vapor-Liquid-
Liquid, or Vapor-Liquid-FreeWater
calculations
Vapor-Liquid
Pressure(s) You may specify a single pressure, or
multiple pressures by entering a list of
values, or by giving a range of values. If
you choose to specify a range of
values, you must enter number of
points or an increment size.
A single pressure of 1 atm
When finished, you can simply click t he Go but t on t o gener at e t he Txy diagr am,
or you can fir st click t he Save As For m but t on t o save t he int er act ive Pr oper t y
Analysis you have cr eat ed, t o for ms wit hin t he Pr oper t ies Analysis sect ion of t he
Dat a Br owser menu.
Saving an int er act ive Pr oper t y Analysis as for ms allows you t o pr eser ve t he
input and r esult s of t his Pr oper t y Analysis t o view or modify at a lat er t ime. For
mor e infor mat ion on using for ms t o cr eat e Pr oper t y Analyses, see Gener at ing
Pr oper t y Analyses Using For ms, lat er t his chapt er .
ASPEN PLUS displays t he r esult s in t abular for m in a for m window and as a
plot . If you specify mor e t han one pr essur e, Txy diagr ams for all t he pr essur es
appear on a single plot . In addit ion t o t he Txy diagr am, you can display ot her plot s
fr om t he Txy analysis result s using t he Plot Wizard. The following plot s are
available:
Type of Plot Description
TXY Temperature versus liquid and vapor composition
TX Temperature versus liquid composition
YX Vapor versus liquid composition
Gamma Liquid activity coefficients of both components versus liquid composition
KVL K-values of both components versus liquid composition
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Di splayi ng Txy Plots
To display t hese plot s:
1. On t he Binar y Analysis Result s window cont aining t he t abular dat a, click t he
Plot Wizar d but t on. The r esult s window is behind t he plot window.
2. On t he Plot Wizar d St ep 1 window, click Next .
3. On t he Plot Wizar d St ep 2 window, click t he plot t ype you want .
4. To accept default plot set t ings, click Finish t o gener at e t he plot . Ot her wise,
click Next t o ent er addit ional set t ings and follow t he r emaining st eps.
5. On t he Plot Wizar d St ep 3 window, in t he Component t o Plot list box choose a
component for which composit ions will be displayed. If applicable, specify
unit s for t he plot var iables.
6. Click Finish t o accept default s for t he r emaining plot set t ings and gener at e
t he plot .
– or –
Click Next t o ent er addit ional set t ings.
7. On t he Plot Wizar d St ep 4 window, you can modify t he default s for plot t it le,
axis t it les, display opt ions, gr id or line t ype. You can also specify whet her you
want t he plot t o be aut omat ically updat ed when new r esult s ar e available.
8. Click Finish t o gener at e t he plot .
Example of Generating Txy Curves
Gener at e Txy cur ves at 1 at m and 2 at m for a mixt ur e of HNO
3
and wat er , using
t he ELECNRTL pr oper t y met hod and GLOBAL solut ion chemist r y.
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Chapter 29
Tabular r esult s for m:
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Plot t ed r esult s:
Completi ng the Speci fi cati ons for Pxy Bi nary Analysi s
To complet e t he specificat ions for a Pxy t ype Binar y Analysis, you can eit her
modify t he following specificat ions or accept t he default s:
For You can specify The default is
Valid Phases Rigorous Vapor-Liquid, Vapor-Liquid-
Liquid, or Vapor-Liquid-FreeWater
calculations
Vapor-Liquid
Temperature(s) More than one temperature by entering
a list of values, or by giving a range of
values.
If you choose to specify a range of
values, you must enter number of
points or an increment size.
A single temperature of 25°C
When finished, click Go t o gener at e t he Pxy diagr am, or click Save As For m t o
save t he int er act ive Pr oper t y Analysis t o for ms wit hin t he Dat a Br owser .
Saving an int er act ive Pr oper t y Analysis as for ms enables you t o pr eser ve t he
input and r esult s of t his Pr oper t y Analysis t o view or modify at a lat er t ime.
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Chapter 29
For mor e infor mat ion on using for ms t o cr eat e Pr oper t y Analyses, see Gener at ing
Pr oper t y Analyses Using For ms, t his chapt er .
ASPEN PLUS displays t he r esult s in t abular for m in a for m window and as a
plot . If you specify mor e t han one t emper at ur e, Pxy diagr ams for all t he
t emper at ur es appear on a single plot .
In addit ion t o t he Pxy diagr am, you can display ot her plot s fr om t he Pxy analysis
r esult s using t he Plot Wizar d. The following plot s ar e available:
Type of Plot Description
PXY Pressure versus liquid and vapor composition
PX Pressure versus liquid composition
YX Vapor versus liquid composition
Gamma Liquid activity coefficients of both components versus liquid composition
KVL K-values of both components versus liquid composition
Di splayi ng Pxy Plots
To display Pxy plot s:
1. On t he Binar y Analysis Result s window cont aining t he t abular dat a, click t he
Plot Wizar d but t on. The r esult s window is behind t he plot window.
2. On t he Plot Wizar d St ep 1 window, click Next .
3. On t he Plot Wizar d St ep 2 window, click t he plot t ype you want .
4. To accept default plot set t ings, click Finish t o gener at e t he plot . Ot her wise,
click Next t o ent er addit ional set t ings.
5. On t he Plot Wizar d window, in t he Component t o Plot list box choose a
component for which composit ions will be displayed. If applicable, specify
unit s for t he r esult ing plot .
6. Click Finish t o accept default s for t he r emaining plot set t ings and gener at e
t he plot .
– or –
Click Next t o ent er addit ional set t ings.
7. On t he Plot Wizar d St ep 4 window, you can modify t he default s for plot t it le,
axis t it les, display opt ions, gr id t ype or mar ker size. You can also specify
whet her you want t he plot t o be aut omat ically updat ed when new r esult s ar e
available.
8. Click Finish t o gener at e t he plot .
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Completi ng the Speci fi cati ons for Gi bbs Energy of
Mi xi ng
To complet e t he specificat ions for a Gibbs Ener gy of Mixing t ype Binar y Analysis,
you can eit her modify t he following specificat ions or accept t he default s.
Item Information
Units of Gibbs energy If you do not specify the units, they will be determined by the Units-set specified on the Setup
Specifications Global sheet.
Pressure The default is 1 atm
Temperature(s) The default is 25°C. You can specify more than one temperature, by entering a list of
temperatures, or you can specify a range of temperatures and a number of points or an
increment size.
When finished, click Go t o gener at e t he Gibbs ener gy of mixing ver sus x diagr am,
or click Save As For m t o save your int er act ive Pr oper t y Analysis t o for ms wit hin
t he Dat a Br owser .
Saving an int er act ive Pr oper t y Analysis as for ms enables you t o pr eser ve t he
input and r esult s of t his Pr oper t y Analysis t o view or modify at a lat er t ime.
For mor e infor mat ion on using for ms t o cr eat e Pr oper t y Analyses, see Gener at ing
Pr oper t y Analyses Using For ms, t his chapt er .
ASPEN PLUS displays t he r esult s in t abular for m in a for m window and as a
plot . If you specify mor e t han one t emper at ur e, Gibbs ener gy of mixing diagr ams
for all t he t emper at ur es appear on a single plot .
Example of Generating Gibbs Energy of Mixing
Gener at e a Gibbs Ener gy of Mixing diagr am for met hanol-cyclohexane at 25°C,
using t he UNIF-LL pr oper t y met hod.
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Tabular r esult s for m:
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Plot t ed r esult s:
Resi due Curves
Residue Cur ves (or maps) plot t he composit ion t r aject or ies of a t er nar y mixt ur e
under going dist illat ion at t ot al r eflux. You can use t hem t o visualize t he pr esence
of azeot r opes and t he const r aint s azeot r opes impose on t he degr ee of separ at ion.
Use Residue Cur ves t o pr edict feasible split s, select ent r ainer s, and analyze
pot ent ial column oper abilit y pr oblems.
Use Residue Cur ves wit h nonideal chemical syst ems, and pr oper t y met hods t hat
r epr esent such syst ems. Examples ar e act ivit y-coefficient -based pr oper t y
met hods, such as NRTL, Wilson, UNIQUAC, and UNIFAC. Do not use elect r olyt e
pr oper t y met hods.
Generati ng Resi due Curves
To gener at e Residue Cur ves using t he int er act ive Analysis Residue commands:
1. Make sur e your Set up, Component s, and Pr oper t ies specificat ions ar e
complet e.
2. Fr om t he Tools menu, point t o Analysis, t hen Pr oper t y, t hen Residue.
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Chapter 29
3. On t he Residue Cur ves dialog box, ASPEN PLUS fills in default s for all t he
r equir ed infor mat ion. You can accept t he default s, or make changes t o any of
t he following infor mat ion:
Item Information
Components Three are required. Use the Component 1, Component 2, and
Component 3 lists to choose the three components you wish to
study. Only conventional components that are not solids or ions
are allowed. Defaults are the first three conventional components
listed on the Components Specifications Selection sheet.
Pressure The default is 1 atm
Valid Phases You can specify rigorous two phase (Vapor-Liquid) or three phase
(Vapor-Liquid-Liquid) calculations. The default is Vapor-Liquid.
Number of curves You can select 3-5 Curves, 10-15 Curves, or 15-20 Curves.
Property options Defaults are obtained from the Properties Specifications Global
sheet. For electrolyte systems, ASPEN PLUS uses the apparent
components approach.
4. When finished, click Go t o gener at e t he r esidue cur ves, or fir st click t he Save
As For m but t on t o save your int er act ive Pr oper t y Analysis t o for ms wit hin
t he Dat a Br owser .
Saving an int er act ive Pr oper t y Analysis as for ms enables you t o pr eser ve t he
input and r esult s of t his Pr oper t y Analysis t o view or modify at a lat er t ime.
ASPEN PLUS displays t he r esult s in t abular for m, in a for m window and as a
t r iangular plot .
Example of Generating a Residue Map
Gener at e a r esidue map for t he t er nar y syst em et hanol-wat er -et hyl acet at e, at 1
at m, using t he NRTL pr oper t y met hod.
29-18 ASPEN PLUS User Guide
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Tabular r esult s for m:
ASPEN PLUS User Guide 29-19
Ver sion 10
Chapter 29
Plot t ed r esult s:

Stream Properti es
You can calculat e and display st r eam pr oper t ies int er act ively as you cr eat e your
simulat ion model. You do not have t o complet e t he flowsheet definit ion or input
specificat ions fir st . For example, t o check your Pr oper t y Met hod, you can analyze
a feed st r eam as soon as you define it . As you develop a flowsheet model
int er act ively, you can check t he phase behavior of int er mediat e st r eams t o help
you det er mine feasible specificat ions.
29-20 ASPEN PLUS User Guide
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Analyzing
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The following t able shows t he t ypes of st r eam analyses you can per for m:
Stream Analysis Types
Type Description
Point Stream properties for the total stream and each of the phases present. Properties include
temperature, pressure, phase fractions, flow rates, and many thermodynamic and transport
properties.
Component Flow Component flow rates for the total stream and each of the phases present. Mole, mass, and
standard liquid volume fractions are available.
Composition Component fractions for the total stream and each of the phases present. Mole, mass, and
standard liquid volume fractions are available. Partial pressure is also available.
Petroleum Point properties, plus API gravity, specific gravity, Watson K factor, and kinematic viscosity
Dist-Curve

Petroleum distillation curves (TBP, D86, D160, and vacuum)
Bubble/Dew
††
Bubble point temperature and dew point temperature versus pressure curves
PV Curve
††
Vapor fraction versus pressure curves at stream temperature
TV Curve
††
Vapor fraction versus temperature curves at stream pressure
PT-Envelope
††
Pressure-temperature envelope curves (For more information, see Pressure-Temperature
Envelopes, on page ?? this chapter)
† Plots can be generated from this analysis.
†† These analyses automatically display plots of the curves.
Calculati ng and Di splayi ng Stream Properti es
To calculat e and display st r eam pr oper t ies int er act ively:
1. Ensur e t hat Set up, Component s, and Physical Pr oper t ies specificat ions ar e
complet e.
2. Ensur e t he St r eam Specificat ions sheet for t he st r eam is complet e or t he
st r eam has r esult s t hat wer e calculat ed in t he cur r ent session.
3. Click t he st r eam on t he flowsheet diagr am t o select it .
4. Fr om t he Tools menu, point t o Analysis, t hen St r eam, t hen t he t ype of st r eam
analysis you want t o per for m. The St r eam Analysis t ypes will be inact ive if
t he condit ions in st eps 1,2 and 3 ar e not sat isfied.
5. Make any select ions and specificat ions in t he dialog box for select ing opt ions,
and click OK. Each st r eam analysis t ype has default s for r equir ed input ,
except t emper at ur e r ange for TV cur ves.
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Chapter 29
St r eam analysis r esult s appear in a for m window. For some analysis t ypes, a plot
of t he r esult s also appear s. Pr int or view t hese r esult s and plot s as you would
wit h simulat ion r esult s.
Wit h t he except ion of t he PT-Envelope t ype st r eam analysis, when you close t he
r esult ing for ms and plot s, t he r esul t s a r e not sa ved . On t he Pt envelope dialog
box, you ar e given t he opt ion t o Save as For m, which will save t he st r eam
Pr oper t y Analysis you have cr eat ed int er act ively, t o for ms wit hin t he Pr oper t ies
Analysis sect ion of t he Dat a Br owser menu. In all ot her t ypes of st r eam analysis,
you must r edo t he calculat ions if you want t o look at t hem again, once you close
t he r esult s for ms.
Saving an int er act ive Pr oper t y Analysis as for ms allows you t o pr eser ve t he
input and r esult s of t his Pr oper t y Analysis t o view or modify at a lat er t ime. For
mor e infor mat ion on using for ms t o cr eat e Pr oper t y Analyses, see Gener at ing
Pr oper t y Analyses Using For ms, t his chapt er .
Example of Generating a Bubble/Dew Point Curve From Stream Analysis
The scr eens below show an example for gener at ing a Bubble/Dew t ype st r eam
analysis for a st r eam cont aining an equimolar mixt ur e of et hane and n-hept ane.
The PENG-ROB pr oper t y met hod is used.
29-22 ASPEN PLUS User Guide
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Analyzing
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Tabular r esult s for m:
Plot t ed r esult s:

ASPEN PLUS User Guide 29-23
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Chapter 29
Generati ng Property Analyses Usi ng
Forms
In addit ion t o t he many t ables and plot s available t hr ough int er act ive Pr oper t y
Analysis, gener at ing Pr oper t y Analyses using for ms pr ovides t he most flexibilit y
because it :
• Gener at es t ables of physical pr oper t y values using specificat ions you ent er on
t he Pr oper t ies Analysis for ms
• Allows you t o r epor t and st udy any pr oper t y t hat you define in Pr oper t y Set s
In gener al, you should only use manual Pr oper t y Analysis when you need
funct ionalit y t hat is not available wit hin t he simpler int er act ive Analysis
commands.
The following Pr oper t y Analyses t ypes ar e available using for ms:
Property Analysis Type For
Pure

Evaluation of pure component properties as a function of temperature and pressure
Binary

Generating common phase diagrams for binary systems, such as Txy, Pxy, or Gibbs energy of
mixing curves
Generic Property evaluations for multi-phase mixtures from flash calculations, or single-phase mixtures
without flash calculations
PT-Envelope Pressure-temperature envelopes and properties along a constant vapor fraction line
Residue Generating residue curve maps which plot the composition trajectories of a ternary mixture
undergoing distillation at total reflux

You cannot create these analysis types using forms. You must use the interactive Analysis commands for
these analysis types because the appropriate property sets are defined automatically. You can modify
these analysis types using forms, but you should not modify the prop-sets created by the interactive
Analysis because the Plot Wizard may not produce the correct plots. .

Unlike t he int er act ive met hod for using Pr oper t y Analysis, when gener at ing
Analyses fr om for ms, you must r un t he simulat ion t o gener at e r esult s. You can
r un t he Pr oper t y Analyses:
• On a st andalone basis (Pr oper t y Analysis r un t ype)
• In a Flowsheet r un
• In a Dat a Regr ession r un
To use Pr oper t y Analysis on a st andalone basis, specify Pr oper t y Analysis in t he
Run Type list on t he Set up Specificat ions Global sheet (or t he New dialog box
when cr eat ing a new r un).
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Analyzing
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Creati ng A Property Analysi s Usi ng Forms
To manually creat e a Propert y Analysis using forms:
1. Make sur e your Set up, Component s, and Pr oper t ies specificat ions ar e
complet e.
2. Fr om t he Dat a menu, click Pr oper t ies.
3. Fr om t he left pane of t he Dat a Br owser menu, click t he Analysis folder .
4. On t he Pr oper t ies Analysis Object Manager , click New.
5. On t he Cr eat e New ID dialog box, select t he t ype of Analysis you want t o
cr eat e in t he Select Type list .
6. Ent er an ID for t he new Analysis, or accept t he default ID.
7. Click OK.
The r emaining specificat ions for using for ms t o gener at e a Pr oper t y Analysis
depend on t he Analysis t ype. The following sect ions pr ovide inst r uct ions for
specifying each t ype of Analysis.
Pure
You must use t he int er act ive Analysis commands t o define your analysis, save
t he specificat ions as for ms using t he Save As For m but t on, t hen edit t he for m t o
add addit ional specificat ions. Use for ms t o modify pur e component Pr oper t y
Analyses only when you need flexibilit y not affor ded by t he simpler int er act ive
Analysis commands (for example r esult s at mult iple pr essur es).
Bi nary
You must use t he int er act ive Analysis commands t o define your analysis, save
t he specificat ions as for ms using t he Save As For m but t on, t hen edit t he for m t o
add addit ional specificat ions.
ASPEN PLUS User Guide 29-25
Ver sion 10
Chapter 29
Generi c
Use t he Pr oper t y Analysis Gener ic for m t o gener at e t ables of pr oper t ies of eit her :
• Mult i-phase mixt ur es (for example, vapor and liquid) r esult ing fr om flash
calculat ions
• Single-phase mixt ur es wit hout flash calculat ions
The gener ic t ype of Pr oper t y Analysis is t he most flexible.
To gener at e a gener ic Pr oper t y Analysis using for ms:
1. On t he Syst em sheet of t he Pr oper t ies Analysis Gener ic Input for m, click one
of t he opt ions in t he Gener at e fr ame t o specify whet her you want t o gener at e
pr oper t ies at point s along a flash cur ve for a mult i-phase mixt ur e r esult ing
fr om flash calculat ions, or at point s for single-phase mixt ur es wit hout flash
calculat ions.
Click eit her Point s Along a Flash Cur ve or Point (s) Wit hout Flash.
2. In t he Syst em sect ion, choose eit her t o Specify Component Flow or Refer ence
Flowsheet St r eam. If you choose t o specify component flow, ent er t he
flowr at es of your syst em. If you choose t o r efer ence a flowsheet st r eam, ent er
t he St r eam ID.
3. If you choose t o specify component flow when gener at ing point s along a flash
cur ve, specify t he valid phases for flash calculat ions in t he Valid Phases list .
Choices ar e Vapor -Liquid, Vapor -Liquid-Liquid, or Vapor -Liquid-Fr eeWat er .
The default is Vapor -Liquid.
4. If you choose t o r efer ence a flowsheet st r eam when gener at ing point s along a
flash cur ve, you can opt ionally specify t he t ype of flash for t he flowsheet
st r eam, in t he Flash Type list (see Not es in st ep 6.)
5. Click t he Var iable sheet .
6. On t he Var iable sheet , specify t he Adjust ed Var iables and t heir values t o be
used in calculat ions.
Notes:
If a st r eam is r efer enced on t he Syst em sheet , you must eit her :
• Var y t wo of t emper at ur e, pr essur e, vapor fr act ion, and dut y
– or –
• Specify Flash Type on t he Syst em sheet
If Flash Type is specified, any var ied st at e var iable must be consist ent wit h
t hat specificat ion. Unspecified st at e var iables default t o t he st r eam values.
The number of valid phases is det er mined by t he t ype of calculat ion
per for med t o gener at e t he r efer enced st r eam.
29-26 ASPEN PLUS User Guide
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Analyzing
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If a st r eam is not r efer enced, you must eit her var y or specify on t his for m t wo
of t emper at ur e, pr essur e, and vapor fr act ion.
You can define values for a var ied var iable by specifying eit her :
• A list of values
– or –
• Upper and lower limit s for t he var iable and eit her t he number of
point s or t he incr ement size.

7. Click t he Tabulat e sheet .
On t he Tabulat e sheet , specify t he Pr oper t y Set (s) t hat cont ain pr oper t ies you
want t o t abulat e. To add a Pr oper t y Set t o t he Select ed Pr op-Set s list , select it
fr om t he Available Pr op-Set s list , and click t he r ight ar r ow but t on. To select
all available Pr oper t y Set s, click t he double r ight ar r ow but t on. Use t he left
ar r ow but t ons t o r emove it ems fr om t he Select ed Pr op-Set s list . For mor e
infor mat ion on cr eat ing Pr oper t y Set s, see chapt er 28.
Opt ionally you can click t he Table Specificat ions but t on t o ent er a heading,
change t he pr ecision of t he r esult s, or specify t he widt h of t he t ables
gener at ed in t he r epor t file.
Fur t her opt ional specificat ions include:
• Using t he Pr oper t ies sheet t o change default pr oper t y met hods used t o
gener at e t he gener ic Pr oper t y Analysis.
• Using t he Diagnost ics sheet t o set how much infor mat ion you r eceive
about war nings and er r or s fr om calculat ions.
Result s for t he gener ic Analysis can be viewed on t he Pr oper t ies Analysis Gener ic
Result s for m. For mor e infor mat ion on Analysis r esult s see Examining Pr oper t y
Analysis Result s t his chapt er .
Example of Using Forms to Create a Generic Property Analysis to Study
Rigorous 3-Phase Flash Behavior
Gener at e a t able of pr oper t ies at four pr essur es, using r igor ous isot her mal
t hr ee-phase flash calculat ions. Tabulat e vapor fr act ion, liquid-liquid r at io (bet a),
component mass fr act ions, and component flows for each of t he t hr ee phases
separ at ely, and for t he combined liquid phases.
ASPEN PLUS User Guide 29-27
Ver sion 10
Chapter 29
29-28 ASPEN PLUS User Guide
Ver sion 10
Analyzing
Properties
ASPEN PLUS User Guide 29-29
Ver sion 10
Chapter 29
The following t wo scr eens shows t he pr oper t y set , LIST-4, t hat defines t he
pr oper t ies t o be t abulat ed.
29-30 ASPEN PLUS User Guide
Ver sion 10
Analyzing
Properties
Tabular r esult s:
To gener at e a plot of t hese r esult s, select t he var iable on t he Result s sheet , t hen
use Plot fr om t he main menu bar t o specify t he x-axis or y-axis var iable. Select
Display Plot t o view t he plot .
Pressure-Temperature Envelopes
Use t he PT-Envelope Pr oper t y Analysis t ype t o gener at e pr essur e-t emper at ur e
envelopes. These t ables ar e par amet r ic, consist ing of one cur ve for each vapor
fr act ion, t hr ough t he cr it ical point , and it s complement ar y vapor fr act ion. For
example, t he complement ar y br anch for a vapor fr act ion of 0.75 is 0.25.
The int er act ive PT-Envelope Analysis command for st r eams also pr ovides a
complet e facilit y for gener at ing PT-Envelopes. Use t he Pr oper t y Analysis for ms
only if you want t o t abulat e pr oper t ies in addit ion t o t emper at ur e, pr essur e, and
vapor fr act ion, or if you do not want t o r efer ence a st r eam.
You can gener at e PT-Envelopes fr om any pr oper t y met hod except elect r olyt e
pr oper t y met hods (for example, ELECNRTL). However , PT-Envelopes gener at ed
fr om act ivit y coefficient -based and ot her non-equat ion-of-st at e pr oper t y met hods
will not pass t hr ough t he cr it ical point . Inst ead t her e will be separ at e cur ves for
each vapor fr act ion and it s complement ar y br anch.
ASPEN PLUS User Guide 29-31
Ver sion 10
Chapter 29
To gener at e a PT-Envelope using for ms:
1. On t he Syst em sheet of t he Pr oper t ies Analysis PTEnvelope Input for m,
choose eit her t o Specify Component Flow or Refer ence Flowsheet St r eam. If
you choose t o specify component flow, ent er t he flow r at es of your syst em. If
you choose t o r efer ence a flowsheet st r eam, ent er t he St r eam ID.
2. Click t he Envelope sheet . By default t his sheet is alr eady complet e.
3. On t he Envelope sheet , specify t he vapor fr act ions for which t ables will be
gener at ed. By default , ASPEN PLUS gener at es t he dew and bubble point
cur ves (vapor fr act ion = 1 and 0, r espect ively.) You can specify addit ional
vapor fr act ions. ASPEN PLUS gener at es one cur ve for each vapor fr act ion,
t hr ough t he cr it ical point , and it s complement ar y vapor fr act ion. For
example, if you specify a vapor fr act ion of 0.25, ASPEN PLUS will gener at e
one cur ve for t he 0.25 and 0.75 vapor fr act ion br anches.
You can also specify t hese opt ions:
• Temper at ur e or pr essur e of t he fir st point
• Maximum number of point s
• Ter minat ion point
Fur t her opt ional specificat ions include:
• Using t he Tabulat e sheet t o specify pr oper t ies t o calculat e in addit ion t o t he
default t emper at ur e and pr essur e t abulat ions. Specify any addit ional
pr oper t ies by adding Pr oper t y Set IDs t o t he Select ed Pr op-Set s list (see
Chapt er 28). You can also click t he Table Specificat ions but t on t o ent er a
heading, change t he pr ecision of t he r esult s, or specify t he widt h of t he t ables
gener at ed in t he Repor t file.
• Using t he Pr oper t ies sheet t o change default pr oper t y met hods used t o
gener at e t he PT envelope.
• Using t he Diagnost ics sheet t o set how much infor mat ion you r eceive about
war nings and er r or s fr om calculat ions.
Result s for t he PT-Envelope can be viewed on t he Pr oper t ies Analysis PT-
Envelope Result s for m. For mor e infor mat ion on Analysis r esult s see Examining
Pr oper t y Analysis Result s t his chapt er .
Example of Using Forms to Generate a Pressure-Temperature Envelope
Gener at e a PT-Envelope for an equimolar mixt ur e of et hane and n-hept ane using
t he PENG-ROB pr oper t y met hod. Gener at e t he phase envelope for vapor
fr act ions of 1, 0.5, and 0. Tabulat e t he mole fr act ions of t he vapor and liquid
phases, in addit ion t o t he default t emper at ur e and pr essur e.
29-32 ASPEN PLUS User Guide
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Analyzing
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ASPEN PLUS User Guide 29-33
Ver sion 10
Chapter 29
This is t he pr oper t y set , LIST-3, t hat defines t he addit ional pr oper t ies (mole
fr act ion) t o be t abulat ed:
29-34 ASPEN PLUS User Guide
Ver sion 10
Analyzing
Properties
Tabular Result s:
ASPEN PLUS User Guide 29-35
Ver sion 10
Chapter 29
To gener at e a plot of t hese r esult s, choose Plot Wizar d fr om t he Plot menu of t he
main menu bar , while viewing t he above r esult s for m. This is t he r esult ing
PT-Envelope plot , gener at ed by accept ing all t he default set t ings of t he Plot
Wizar d:
Resi due Curves
Residue Cur ves (or maps) plot t he composit ion t r aject or ies of a t er nar y mixt ur e
under going dist illat ion at t ot al r eflux. You can use t hem t o visualize t he pr esence
of azeot r opes and t he const r aint s azeot r opes impose on t he degr ee of separ at ion.
Use Residue Cur ves t o pr edict feasible split s, select ent r ainer s, and analyze
pot ent ial column oper abilit y pr oblems (Doher t y, 1978 and Wahnschaft , 1992).
Use Residue Cur ves wit h nonideal chemical syst ems, and Pr oper t y Met hods t hat
r epr esent such syst ems. Examples ar e act ivit y-coefficient -based Pr oper t y
Met hods, such as NRTL, Wilson, UNIQUAC, and UNIFAC.
29-36 ASPEN PLUS User Guide
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Analyzing
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To gener at e a Residue Cur ve using for ms:
1. On t he Syst em sheet of t he Pr oper t ies Analysis Residue Input for m, specify:
• Component s for t he t er nar y mixt ur e you want t o analyze, using t he
Component 1, Component 2, and Component 3 list boxes.
• Syst em pr essur e using t he Pr essur e field. The default is 1 at m.
• Whet her you want ASPEN PLUS t o per for m r igor ous t wo-phase or t hr ee-
phase calculat ions. Choose eit her Vapor -Liquid or Vapor -Liquid-Liquid in
t he Valid Phases list . The default is Vapor -Liquid.
• Number of cur ves t o be gener at ed. Choose eit her 3-5 Cur ves, 10-15
Cur ves, or 15-20 Cur ves. Not e t hat mor e cur ves r equir e mor e calculat ion
t ime. The default is 10-15 cur ves.
Opt ional specificat ions include:
• Using t he Pr oper t ies sheet t o change default pr oper t y met hods used t o
gener at e t he Residue Cur ve.
• Using t he Diagnost ics sheet t o set how much infor mat ion you r eceive about
war nings and er r or s fr om calculat ions.
Result s for t he Residue Cur ve can be viewed on t he Pr oper t ies Analysis Residue
Result s for m. For mor e infor mat ion on Analysis r esult s see Examining Pr oper t y
Analysis Result s t his chapt er .
Property Methods Speci fi cati ons for
Property Analysi s
Pr oper t y Analyses use default pr oper t y met hods. ASPEN PLUS det er mines t hese
default s based on whet her a flowsheet st r eam is r efer enced on t he Pr oper t y
Analysis Syst em for m.
Flowsheet stream referenced? Default property methods are
NO Specified on the Properties Specifications Global sheet.
YES The same as those used to calculate stream properties in the flowsheet simulation
You can over r ide t he default pr oper t y specificat ions on t he Pr oper t ies Analysis
Pr oper t ies sheet .
ASPEN PLUS User Guide 29-37
Ver sion 10
Chapter 29
Exami ni ng Property Analysi s Results
To examine Pr oper t y Analysis r esult s:
1. Fr om t he Dat a menu, select Pr oper t ies.
2. Fr om t he left pane of t he Dat a Br owser menu, double-click t he Analysis
folder .
3. Double-click t he folder for t he Pr oper t y Analysis you wish t o examine.
4. Click t he Result s folder .
You can plot t he r esult s using t he Plot Wizar d fr om t he Plot menu of t he main
menu bar . For det ails on using t he Plot Wizar d, see chapt er 13.
References
Doher t y, M.F. and Per ins, J .D., Chem. Eng. Sci., (1978), Vol. 33, p. 281
Wahnschaft , O., "The Pr oduct Composit ion Regions of Single-feed Azeot r opic
Dist illat ion Columns," Ind. Eng. Chem. Res., (1992), Vol. 31, pp. 2345-2362.
y y y y
29-38 ASPEN PLUS User Guide
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ASPEN PLUS User Guide 30-1
Ver sion 10
Chapter 30
30 Estimating Property
Parameters
ASPEN PLUS st or es physical pr oper t y par amet er s in dat abanks for a lar ge
number of component s. If a r equir ed par amet er is not in any ASPEN PLUS
dat abank, it can be:
• Ent er ed dir ect ly (see Chapter 8)
• Est imat ed using Pr oper t y Est imat ion
• Regr essed fr om exper iment al dat a using Dat a Regr ession (see Chapter 31)
About Property Esti mati on
You can use Pr oper t y Est imat ion in t he following t wo ways:
• On a st andalone basis
• In a Flowsheet , Pr oper t y Analysis, PROPERTIES PLUS, or Dat a Regr ession
r un
This chapt er includes t he following infor mat ion about est imat ing par amet er s
using Pr oper t y Est imat ion:
• Pr oper t y par amet er s ASPEN PLUS can est imat e
• Defining molecular st r uct ur e
• Est imat ing par amet er s
• Using exper iment al dat a t o impr ove est imat ed par amet er s
• Compar ing est imat ed par amet er s for component s
• Examining par amet er est imat ion r esult s
30-2 ASPEN PLUS User Guide
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Estimating
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Parameters
Property Esti mati on on a Standalone Basi s
Pr oper t y Est imat ion est imat es all missing par amet er s list ed in t he t ables on
pages 30-3—30-6. To cr eat e a st andalone est imat ion r un, do one of t he following:
• Select t he Pr oper t y Est imat ion Run Type when cr eat ing a new r un.
• Fr om t he Dat a menu select Set up, t hen select t he Specificat ions for m. On t he
Global sheet , select Pr oper t y Est imat ion in t he Run Type list box.
Property Esti mati on i n a Flowsheet, Property Analysi s,
PROPERTIES PLUS, or Data Regressi on Run
Pr oper t y Est imat ion est imat es all missing par amet er s fr om t he t ables on pages 30-
3—30-6 t hat ar e r equir ed in t he r un.
When using Pr oper t y Est imat ion in Flowsheet , Pr oper t y Analysis, Dat a
Regr ession, or Pr oper t ies Plus r un t ypes, it is impor t ant under st and which
par amet er s will be used if a par amet er is available fr om mult iple sour ces.
If you select Est imat e All Missing Par amet er s on t he Est imat ion Input for m,
ASPEN PLUS will est imat e and use all missing par amet er s t hat ar e r equir ed in
t he r un. Par amet er s t hat ar e est imat ed, but ar e not missing, will not be used in t he
run.
If you select ively specify t he est imat ion of an individual par amet er t hat is r equir ed
by t he simulat ion, t his est imat ed par amet er will be used r egar dless of whet her
anot her value is available in a dat abank, or on a Pr oper t ies Par amet er s input for m.
What Property Parameters Can
ASPEN PLUS Esti mate?
Pr oper t y Est imat ion in ASPEN PLUS can est imat e many of t he pr oper t y
par amet er s r equir ed by physical pr oper t y models, including:
• Pur e component t her modynamic and t r anspor t pr oper t y model par amet er s
• Binar y par amet er s for t he Wilson, NRTL, and UNIQUAC act ivit y coefficient
models
The following t ables list t he pr oper t y par amet er s ASPEN PLUS can est imat e.
ASPEN PLUS User Guide 30-3
Ver sion 10
Chapter 30
Property Names and Estimation Methods for Pure Component Constants
Description Parameter Method Information Required

Molecular weight MW FORMULA Structure
Normal boiling point TB
JOBACK
OGATA- TSUCHIDA
GANI
MANI
Structure
Structure
Structure
TC, PC, Vapor pressure data
Critical temperature TC
JOBACK
LYDERSEN
FEDORS
AMBROSE
SIMPLE
GANI
MANI
Structure, TB
Structure, TB
Structure
Structure, TB
MW, TB
Structure
TC, PC, Vapor pressure data
Critical pressure PC
JOBACK
LYDERSEN
AMBROSE
GANI
Structure
Structure, MW
Structure, MW
Structure
Critical volume VC
JOBACK
LYDERSEN
AMBROSE
RIEDEL
FEDORS
GANI
Structure
Structure
Structure
TB, TC, PC
Structure
Structure
Critical compressibility factor ZC DEFINITION TC, PC, VC
Standard heat of formation DHFORM
BENSON
JOBACK
BENSONR8
GANI
Structure
Structure
Structure
Structure
Standard Gibbs free energy of formation DGFORM
JOBACK
BENSON
GANI
Structure
Structure
Structure
Acentric factor OMEGA
DEFINITION
LEE-KESLER
TC, PC, PL
TB, TC, PC
Solubility parameter DELTA DEFINITION TB, TC, PC, DHVL, VL
UNIQUAC R UNIQUAC R BONDI Structure
UNIQUAC Q UNIQUAC Q BONDI Structure
Parachor PARC PARACHOR Structure
Solid enthalpy of formation at 25 C DHSFRM MOSTAFA Structure
Solid Gibbs energy of formation at 25 C DGSFRM MOSTAFA Structure
continued
30-4 ASPEN PLUS User Guide
Ver sion 10
Estimating
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Parameters
Property Names and Estimation Methods for Pure Component Constants continued
Aqueous infinite dilution Gibbs energy of
formation for the Helgeson model
DGAQHG
AQU-DATA
THERMO
AQU-EST1
AQU-EST2
DGAQFM
DGAQFM, S025C
DGAQFM
S025C
Aqueous infinite dilution enthalpy of
formation for the Helgeson model
DHAQHG
AQU-DATA
THERMO
AQU-EST1
AQU-EST2
DGAQFM
DGAQFM, S025C
DGAQFM
S025C
Entropy at 25 C for the Helgeson model S25HG
AQU-DATA
THERMO
AQU-EST1
AQU-EST2
S025C
DGAQFM, DHAQFM
DGAQFM
DHAQFM
Helgeson OMEGA heat capacity
coefficient
OMEGHG HELGESON S25HG, CHARGE

Structure indicates that molecular structure must be defined using the Properties Molecular Structure
forms. Data indicates that correlation parameters are determined directly from experimental data you
enter on Properties Data forms. When another parameter is required, such as TB, it can come from a
databank or from another estimation method. Or you can enter it on a Properties Parameters form.
Property Names and Estimation Methods for Temperature-Dependent
Properties
Description Parameter Method Information Required

Ideal gas heat capacity CPIG DATA
BENSON
JOBACK
BENSONR8
Ideal gas heat capacity data
Structure
Structure
Structure
Vapor pressure PL DATA
RIEDEL
LI-MA
MANI
Vapor pressure data
TB, TC, PC
Structure, TB
TC, PC, Vapor pressure data
Enthalpy of vaporization DHVL DATA
DEFINITION
VETERE
GANI
DUCROS
LI-MA
Heat of vaporization data
TC, PC, PL
MW, TB
Structure
Structure
Structure, TB
Liquid molar volume VL DATA
GUNN-YAMADA
LEBAS
Liquid molar volume data
TC, PC, OMEGA
Structure
Liquid viscosity MUL DATA
ORRICK-ERBAR
LETSOU-STIEL
Liquid viscosity data
Structure, MW, VL, TC, PC
MW, TC, PC, OMEGA
continued
ASPEN PLUS User Guide 30-5
Ver sion 10
Chapter 30
Property Names and Estimation Methods for Temperature-Dependent Properties continued
Vapor viscosity MUV DATA
REICHENBERG
Vapor viscosity data
Structure, MW, TC, PC
Liquid thermal conductivity KL DATA
SATO-RIEDEL
Liquid thermal conductivity data
MW, TB, TC
Vapor thermal conductivity KV DATA Vapor thermal conductivity data
Surface tension SIGMA DATA
BROCK-BIRD
MCLEOD-SUGDEN
Surface tension data
TB, TC, PC
TB, TC, PC, VL, PARC
Solid heat capacity CPS DATA
MOSTAFA
Solid heat capacity data
Structure
Helgeson C heat capacity
coefficient
CHGPAR HG-AQU
HG-CRIS
HG-EST
OMEGHG, CPAQ0
OMEGHG, S25HG, CHARGE, IONTYP
OMEGHG, S25HG
Liquid heat capacity CPL DATA
RUZICKA
Liquid heat capacity2 data
Structure

Structure indicates that molecular structure must be defined using the Properties Molecular Structure
forms. Data indicates that correlation parameters are determined directly from experimental data you
enter on Properties Data forms. When another parameter is required, such as TB, it can come from a
databank or from another estimation method. Or you can enter it on a Properties Parameters form.
In Flowsheet , Pr oper t y Analysis, Pr oper t ies PLUS, or Dat a Regr ession r uns,
ASPEN PLUS est imat es missing binar y par amet er s only if you r equest t hem on
t he Pr oper t ies Est imat ion Input Binar y sheet . If infinit e dilut ion act ivit y
coefficient s ar e est imat ed or supplied on t he Pr oper t ies Dat a Mixt ur e for m at
only one t emper at ur e, t hen t he par amet er s in br acket s [ ] ar e set t o zer o.
Property Names and Estimation Methods for Binary Parameters
Description Parameter Method Information Required

Wilson parameters WILSON/2
[WILSON/1]
DATA
UNIFAC
UNIF-LL
UNIF- LBY
UNIF- DMD
UNIF-R4
Data
Structure
Structure
Structure
Structure
Structure
continued
30-6 ASPEN PLUS User Guide
Ver sion 10
Estimating
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Parameters
Property Names and Estimation Methods for Binary Parameters continued
NRTL parameters NRTL/2
[NRTL/1]
DATA
UNIFAC
UNIF-LL
UNIF- LBY
UNIF- DMD
UNIF-R4
Data
Structure
Structure
Structure
Structure
Structure
UNIQUAC parameters UNIQ/2
[UNIQ/1]
DATA
UNIFAC
UNIF-LL
UNIF- LBY
UNIF- DMD
UNIF-R4
Data
Structure, GMUQR, GMUQQ
Structure, GMUQR, GMUQQ
Structure, GMUQR, GMUQQ
Structure, GMUQR, GMUQQ
Structure, GMUQR, GMUQQ

Structure indicates that molecular structure must be defined using the Properties Molecular Structure
forms. Data indicates that correlation parameters are determined directly from experimental data you
enter on Properties Data forms. When another parameter is required, such as TB, it can come from a
databank or from another estimation method. Or you can enter it on a Properties Parameters form.
Property Names and Estimation Methods for UNIFAC Group Parameters
Description Parameter Method Information Required

UNIFAC R UNIFACR BONDI Structure
UNIFAC Q UNIFACQ BONDI Structure
Lyngby UNIFAC R UNIFLR BONDI Structure
Lyngby UNIFAC Q UNIFLQ BONDI Structure
Dortmund UNIFAC R UNIFDR BONDI Structure
Dortmund UNIFAC Q UNIFDQ BONDI Structure

Structure indicates that molecular structure must be defined using the Properties Molecular Structure
forms. Data indicates that correlation parameters are determined directly from experimental data you
enter on Properties Data forms. When another parameter is required, such as TB, it can come from a
databank or from another estimation method. Or you can enter it on a Properties Parameters form.
ASPEN PLUS User Guide 30-7
Ver sion 10
Chapter 30
Requi red Informati on for Parameter
Esti mati on
The minimum infor mat ion r equir ed for par amet er est imat ion is:
• Nor mal boiling point t emper at ur e (TB)
• Molecular weight (MW)
• Molecular st r uct ur e, pr efer ably ent er ed using t he Gener al met hod
Pr oper t y Est imat ion uses nor mal boiling point and molecular weight t o est imat e
many par amet er s. You can gr eat ly r educe t he pr opagat ion of er r or s in est imat ing
ot her par amet er s by using t he exper iment al value of TB. If you do not supply TB
and MW but you ent er t he gener al molecular st r uct ur e, Pr oper t y Est imat ion can
est imat e TB and MW.
To obt ain t he best possible est imat es for all par amet er s, ent er all t he
exper iment al dat a t hat is available.
Defi ni ng Molecular Structure Usi ng the
General Method
When you use t he gener al met hod t o descr ibe t he at oms and bonds in a compound,
ASPEN PLUS aut omat ically gener at es t he r equir ed funct ional gr oups for t he
est imat ion met hods used in a par t icular r un.
To use t he gener al met hod:
1. Sket ch t he st r uct ur e of t he molecule on paper .
2. Assign a number t o each at om, omit t ing hydr ogen. The number s must be
consecut ive, st ar t ing fr om 1.
3. Fr om t he Dat a menu, click Pr oper t ies.
4. In t he left pane of t he Dat a Br owser , click Molecular St r uct ur e.
5. Fr om t he Molecular St r uct ur e Object Manager , select a component ID for
which you want t o specify t he molecular st r uct ur e, t hen click Edit .
On t he Gener al sheet , define t he molecule by it s connect ivit y, one pair of
at oms at a t ime.
30-8 ASPEN PLUS User Guide
Ver sion 10
Estimating
Property
Parameters
In this field Enter
Number Unique number identifying an atom in the molecule. This should be the atom number that you
assigned in your preliminary drawing.
Type Atom type (for example, carbon or oxygen)
Bond type Type of bond that connects a pair of atoms (for example, single or double)
At om number s and at om t ypes appear on t he cor r espondence list at t he
bot t om of t he for m.
Atoms Numbers and Types
When you ent er an exist ing at om number , ASPEN PLUS displays t he at om t ype
(except for t he fir st pair of at oms). You can omit specifying values in t he Number
and Type fields for t he fir st at om of a pair . ASPEN PLUS will aut omat ically use
t he at om number and t ype of t he second at om for t he pr eviously ent er ed pair .
Ent er a number for t he second at om of t he cur r ent pair .
You can use t he following bond t ypes t o simplify t he t ask of ent er ing t he
st r uct ur e of common r ing compounds and sat ur at ed hydr ocar bons:
Special Bond Type Description
Benzene ring Benzene ring
Sat. 5-member ring Saturated 5-member ring
Sat. 6-member ring Saturated 6-member ring
Sat. 7-member ring Saturated 7-member ring
Sat. hydrocarbon chain Saturated hydrocarbon chain
When you use t hese special bond t ypes, t he at om number s assigned t o t he
member s of t he car bon r ing or car bon chain must be consecut ive.
ASPEN PLUS User Guide 30-9
Ver sion 10
Chapter 30
Example of Defining Molecular Structure Using the General Method
Define t he molecular st r uct ur e of isobut yl alcohol (C4H10O) using t he gener al
met hod.
C H
3
C H C H
2
O H
C H
3
Assign a number t o each at om, omit t ing hydr ogen.
30-10 ASPEN PLUS User Guide
Ver sion 10
Estimating
Property
Parameters
Defi ni ng Molecular Structure Usi ng
Method-Speci fi c Functi onal Groups
Use t he Pr oper t ies Molecular St r uct ur e Funct ional Gr oup sheet t o ent er
met hod-specific funct ional gr oups. For each gr oup-cont r ibut ion met hod, specify:
• Funct ional gr oups
• Number of t imes each gr oup occur s in t he compound
Funct ional gr oups ar e defined and number ed differ ent ly for each met hod. For
funct ional gr oup definit ions, see AS PEN PLUS Physical Property Data, or br owse
t hr ough t he Gr oup Number list .
You can ent er any number of pair s for gr oup number s and number of
occur r ences, wit h one except ion. For t he UNIFAC, UNIF-LL, UNIF-DMD, and
UNIF-LBY met hods t he limit is 12.
To specify met hod specific funct ional gr oups:
1. Sket ch t he st r uct ur e of t he molecule on paper .
2. Fr om t he Dat a menu, click Pr oper t ies.
3. In t he left pane of t he Dat a Br owser , click Molecular St r uct ur e.
4. Fr om t he Molecular St r uct ur e Object Manager , select a component ID for
which you want t o specify t he molecular st r uct ur e, t hen click Edit .
5. Click t he Funct ional Gr oup sheet .
6. On t he Funct ional Gr oup sheet , select t he est imat ion met hod fr om t he
Met hod list box.
7. In t he Gr oup Number list , select a funct ional gr oup for t he met hod, t hat
r epr esent s a funct ional gr oup cont ained in your molecule. The pr ompt ar ea
displays a descr ipt ion of t he funct ional gr oup.
8. Count t he number of t imes t his gr oup occur s in t he molecule and ent er t hat
number in t he Number of Occur r ences field. The default is one.
9. Repeat st eps 7 and 8 unt il all funct ional gr oups in your molecule ar e
r epr esent ed wit h t he appr opr iat e number of occur r ences.
ASPEN PLUS User Guide 30-11
Ver sion 10
Chapter 30
Example of Defining Molecular Structure Using Method-Specific
Functional Groups
The st r uct ur e of isobut yl alcohol is defined using t he Lyder sen met hod. The
Lyder sen funct ional gr oups ar e -CH3, >CH2, >CH-, and -OH. The cor r esponding
gr oup number s ar e 100, 101, 102, and 121, r espect ively.
C H
3
C H C H
2
O H
C H
3
Identi fyi ng Parameters to be Esti mated
In a st andalone Pr oper t y Est imat ion r un, ASPEN PLUS est imat es all missing
par amet er s list ed in t he t ables on pages 30-3—30-6, using default met hods. You
can use t he Pr oper t ies Est imat ion Input for m t o r equest par amet er est imat ion and
t o:
• Specify t he pr oper t ies and component s for which par amet er s ar e t o be
est imat ed
• Select est imat ion met hods
• Request est imat ion for par amet er s t hat ar e not missing
30-12 ASPEN PLUS User Guide
Ver sion 10
Estimating
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Parameters
In a Flowsheet , Dat a Regr ession, or Pr oper t y Analysis r un, you must r equest
est imat ion of missing par amet er s. ASPEN PLUS est imat es all missing r equir ed
par amet er s using default met hods, unless you specify ot her wise on t he Input for m..
To r equest par amet er est imat ion:
1. Fr om t he Dat a menu, click Pr oper t ies.
2. In t he left pane of t he Dat a Br owser Menu, select Est imat ion t hen Input .
3. On t he Set up sheet , specify one of t he following Est imat ion opt ions.
Option Estimates
Do not estimate any parameters Nothing. This is the default.
Estimate all missing parameters All missing required parameters and any parameters you
request on the Pure Component, T-Dependent, Binary,
and UNIFAC Group sheets
Estimate only the selected parameters Only the types of parameters you specify on the Setup
sheet. Specific estimations must be specified on the
sheets identified by your parameter types selection on this
sheet.
The Est imat e All Missing Par amet er s opt ion is st r ongly r ecommended unless
you:
• Know exact ly what par amet er s ar e missing and want t o est imat e only
t hose par amet er s
• Want t o evaluat e t he est imat ion met hods only for cer t ain par amet er s
4. If you select ed Est imat e Only t he Select ed Par amet er s, specify t he t ype(s) of
par amet er s t o est imat e by checking t he appr opr iat e checkboxes. Go t o t he
appr opr iat e sheet t o specify t he desir ed par amet er s and met hods.
You must supply all infor mat ion r equir ed t o est imat e t he par amet er s.
ASPEN PLUS User Guide 30-13
Ver sion 10
Chapter 30
5. If you select ed Est imat e All Missing Par amet er s, you can over r ide default
est imat ion met hods. Go t o t he appr opr iat e sheet t o specify par amet er s and
met hods for t he differ ent t ypes of par amet er s.
Use t hese sheet s t o select par amet er s and met hods:
Form What is Specified
Pure Component Parameter names and estimation methods for pure component constants
T-Dependent Parameter names and estimation methods for temperature-dependent parameters
Binary Parameter names and estimation methods for binary parameters
UNIFAC Group Parameter names for UNIFAC group parameters
See subsequent sect ions of t his chapt er for mor e infor mat ion on t hese sheet s.
When using Pr oper t y Est imat ion in Flowsheet , Pr oper t y Analysis, Dat a
Regr ession, or Pr oper t ies Plus r un t ypes, if you manually r equest t he est imat ion
of specific par amet er s using t he sheet s in t he t able above, t hese est imat ed values
ar e used pr efer ent ially over any values available in a dat abank or on a Pr oper t ies
Par amet er s for m.
You can specify mor e t han one est imat ion met hod for a par amet er . This allows
you t o compar e t he est imat es pr edict ed by differ ent met hods.
When you specify mult iple est imat ion met hods for a par amet er r equir ed in a
Flowsheet , Pr oper t y Analysis, Dat a Regr ession, or Pr oper t ies Plus r un t ype, t he
simulat ion uses t he value est imat ed by t he fir st est imat ion met hod select ed.
The t ables on pages 30-3—30-6 list t he est imat ion met hods ASPEN PLUS
pr ovides for each par amet er . For det ails on t he accur acy and applicabilit y of each
est imat ion met hod, see AS PEN PLUS Physical Property Methods and Models,
Chapt er 8.
Esti mati ng Pure Component Parameters
Use t he Est imat ion Input Pur e Component sheet t o r equest est imat ion of pur e
component const ant s, such as cr it ical t emper at ur e (TC).
To r equest est imat ion of a pur e component const ant :
1. Fr om t he Dat a menu, click Pr oper t ies
2. In t he left pane of t he Dat a Br owser Menu, select Est imat ion, t hen Input .
3. On t he Set up sheet , choose est imat ion opt ions. For mor e infor mat ion, see
Ident ifying Par amet er s t o be Est imat ed on page 30-11.
4. Click t he Pur e Component sheet .
30-14 ASPEN PLUS User Guide
Ver sion 10
Estimating
Property
Parameters
5. On t he Pur e Component sheet , select a par amet er you want t o est imat e using
t he Par amet er list box.
6. In t he Component list box, select t he component for which you want t o
est imat e t he select ed par amet er . If you want t o est imat e t he chosen
par amet er for mult iple component s, you may cont inue t o select addit ional
component s individually, or you may select All t o est imat e t he par amet er for
all component s.
7. In t he Met hod list box for each select ed component , choose t he est imat ion
met hod you want t o use. You can specify mor e t han one met hod.
8. To r equest est imat ion of addit ional pur e component par amet er s, select a
differ ent par amet er in t he Par amet er list box, and r epeat st eps 6 and 7.
If you specify mor e t han one met hod, only t he value est imat ed by t he fir st met hod
is used. Result s for all t he met hods specified ar e displayed on t he Est imat ion
Result s for m. See Examining Par amet er Est imat ion Result s on page 30-23.
The only r eason for specifying mor e t han one met hod is t o evaluat e t he accur acy
of met hods used in est imat ing a given par amet er . See Compar ing Est imat ed
Par amet er s t o Exper iment al Dat a on page 30-22.
Example for Estimating Critical Temperature
This est imat ion pr oblem is set up t o evaluat e t he accur acy of t hr ee met hods
(J oback, Lyder sen, and Ambr ose) for est imat ing TC for isobut yl alcohol:
ASPEN PLUS User Guide 30-15
Ver sion 10
Chapter 30
Esti mati ng Temperature-Dependent Properti es
Use t he Est imat ion Input T-Dependent sheet t o r equest est imat ion of cor r elat ion
par amet er s for t emper at ur e-dependent pr oper t ies (such as par amet er s for t he
ext ended-Ant oine vapor pr essur e). Pr oper t y Est imat ion uses est imat ion met hods
based on gr oup cont r ibut ions and cor r esponding-st at es t heor y. In addit ion,
Pr oper t y Est imat ion accept s exper iment al pr oper t y ver sus t emper at ur e dat a and
uses t hem t o det er mine t he cor r elat ion par amet er s by r egr ession.
To r equest est imat es of t emper at ur e-dependent pr oper t ies:
1. Fr om t he Dat a menu, click Pr oper t ies.
2. In t he left pane of t he Dat a Br owser , click t he Est imat ion subfolder .
3. On t he Set up sheet , choose est imat ion opt ions. For mor e infor mat ion, see
Ident ifying Par amet er s t o be Est imat ed on page 30-11.
4. Click t he T-Dependent sheet .
5. On t he T-Dependent sheet , specify t he pr oper t y you want t o est imat e in t he
Pr oper t y list box.
6. In t he Component list box, select t he component for which you want t o
est imat e t he select ed pr oper t y. If you want t o est imat e t he chosen pr oper t y
for mult iple component s, you may cont inue t o select addit ional component s
individually, or you may select All t o est imat e t he pr oper t y for all
component s.
7. In t he Met hod list box for each select ed component , choose t he est imat ion
met hod you want t o use. You can specify mor e t han one met hod for each
pr oper t y. To do t his, list t he component again, and choose a differ ent met hod.
8. To r equest est imat ion of addit ional t emper at ur e dependent pr oper t ies, select
a differ ent pr oper t y in t he Pr oper t y list box, and r epeat st eps 6 and 7.
If you specify mor e t han one met hod for a component , only t he est imat ed
value of t he fir st met hod is used. Result s for all t he met hods specified ar e
displayed on t he Result s for m. See Examining Par amet er Est imat ion Result s
on page 30-23.
The only r eason for specifying mor e t han one met hod is t o evaluat e t he
accur acy of met hods used in est imat ing a given pr oper t y. See Compar ing
Est imat ed Par amet er s t o Exper iment al Dat a on page 30-22.
9. If you want t o r est r ict est imat ion t o a t emper at ur e r ange, ent er t he lower
t emper at ur e limit in t he Lower Temp. field, and ent er t he upper t emper at ur e
limit in t he Upper Temp. field.
30-16 ASPEN PLUS User Guide
Ver sion 10
Estimating
Property
Parameters
10. If you have exper iment al pr oper t y ver sus t emper at ur e dat a, ent er t hem on
t he Pr oper t ies Dat a Pur e-Comp for m.
When you select Then ASPEN PLUS
DATA in the Method field Uses the experimental data you enter on the Properties
Data Pure-Comp form to determine the correlation
parameters by regression
DATA in the Method field, and Upper Temp. and Lower
Temp.
Uses only the experimental data within the temperature
ranges you specify
A method other than DATA Uses the specified method to estimate the property over a
range of temperatures (Upper Temp. and Lower Temp.).
ASPEN PLUS determines the correlation parameters that
best fit the estimated data
A method other than DATA and you check the Use Data
check box
Combines the experimental data you enter on the
Properties Data Pure-Comp form with the estimated values
using the method you specified to determine the best
correlation parameters
If you combine t he exper iment al dat a and est imat ed values (by select ing t he
Use Dat a check box), you can assign a weight t o t he exper iment al dat a in t he
Weight field. The weight is r elat ive t o 1.0 for est imat ed values.
Esti mati ng Bi nary Parameters
Use t he Est imat ion Binar y Input sheet t o r equest est imat es of binar y par amet er s,
such as WILSON/1 and WILSON/2 for t he Wilson model. ASPEN PLUS est imat es
binar y par amet er s using infinit e-dilut ion act ivit y coefficient dat a.
To r equest est imat es of binar y par amet er s:
1. Fr om t he Dat a menu, click Pr oper t ies.
2. In t he left pane of t he Dat a Br owser Menu, click Est imat ion t hen Input ..
3. On t he Set up sheet , choose est imat ion opt ions. For mor e infor mat ion, see
Ident ifying Par amet er s t o be Est imat ed on page 30-11.
4. Click t he Binar y sheet .
5. On t he Binar y sheet , click New t hen specify t he par amet er you want t o
est imat e in t he Par amet er list box.
ASPEN PLUS User Guide 30-17
Ver sion 10
Chapter 30
6. In t he Met hod list box, choose t he est imat ion met hod you want t o use. You
can specify mor e t han one met hod for each par amet er .
When Method is Then ASPEN PLUS uses
DATA The infinite dilution activity coefficient data you enter on the Properties Data Mixture
form. For more information see Using Infinite Dilution Activity Coefficient Data on page
30-21.
A method other than DATA The method to estimate infinite dilution activity coefficients

7. In t he Component i and Component j list boxes, specify t wo component s for
which you want t o est imat e int er act ion par amet er s. If you want t o est imat e
t he chosen par amet er for mult iple component pair s, you may cont inue t o
select addit ional component pair s individually, or you may select All t o
est imat e t he par amet er s for all component pair s.
8. In t he Temp field, you can specify t he t emper at ur e(s) of t he infinit e-dilut ion
act ivit y coefficient dat a. The default t emper at ur e is 25 C. If you select DATA
in t he Met hod field, t he default is all t he dat a you ent er ed on t he Pr oper t ies
Dat a Mixt ur e for m.
When you ASPEN PLUS estimates
Enter no temperature value, or enter only one temperature
value
Only the second element of the parameter (for example,
WILSON/2 for Wilson)
Enter more than one temperature value Elements one and two of the parameter (for example,
WILSON/1, WILSON/2)
9. To r equest est imat ion of addit ional binar y par amet er s, select a differ ent
par amet er in t he Par amet er list box, and r epeat st eps 6, 7 and 8.
Example for Estimating Binary Parameters
Est imat e Wilson binar y par amet er s fr om infinit e-dilut ion act ivit y coefficient s
gener at ed by UNIFAC. Est imat e t he infinit e-dilut ion act ivit y coefficient s at 30
and 40°C for component pair C1-C2; and at 30°C for component pair C2-C3. For
C1-C2, t he WILSON/1 and WILSON/2 binar y par amet er s ar e est imat ed because
t wo t emper at ur es ar e r equest ed. For C2-C3, only t he WILSON/2 par amet er is
est imat ed because only one t emper at ur e is r equest ed.
30-18 ASPEN PLUS User Guide
Ver sion 10
Estimating
Property
Parameters
Esti mati ng UNIFAC Group Parameters
Use t he Pr oper t ies Est imat ion UNIFAC Gr oup sheet t o r equest par amet er
est imat ion for UNIFAC funct ional gr oups. Gr oup par amet er s for all UNIFAC
gr oups ar e built int o ASPEN PLUS. You do not need t o est imat e t hem.
If you define a new UNIFAC gr oup on t he Component s UNIFAC-Gr oups for m:
Use this sheet To
Properties Molecular Structure Functional Group Define the structure of the UNIFAC group using the Bondi method
Properties Estimation Input UNIFAC Group Estimate group parameters
To r equest par amet er est imat ion for UNIFAC funct ional gr oups:
1. Fr om t he Dat a menu, click Pr oper t ies.
2. In t he left pane of t he Dat a Br owser Menu, select Est imat ion t hen Input .
3. On t he Set up sheet , choose est imat ion opt ions. For mor e infor mat ion, see
Ident ifying Par amet er s t o be Est imat ed on page 30-11.
4. Click t he UNIFAC Gr oup sheet .
5. In t he Par amet er list box, specify t he UNIFAC gr oup par amet er you want t o
est imat e.
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Chapter 30
6. In t he Gr oup ID fields, ent er t he UNIFAC Gr oup IDs for which you want t o
est imat e par amet er s.
UNIFAC gr oup IDs must have been defined on t he Component s UNIFAC-
Gr oups for m.
Usi ng Experi mental Data to Improve Esti mated
Parameters
You can use any exper iment al pr oper t y dat a available t o impr ove t he qualit y of
your par amet er est imat ion. Whenever possible, supply exper iment al dat a t o
minimize t he pr opagat ion of er r or s due t o t he uncer t aint y of est imat ed values.
Temper at ur e-dependent pr oper t y dat a (such as vapor pr essur e ver sus
t emper at ur e dat a) can be used dir ect ly t o det er mine cor r elat ion par amet er s by
r egr ession. Infinit e-dilut ion act ivit y coefficient dat a ar e used t o est imat e binar y
par amet er s.
Use this form To enter this type of property data
Properties Parameters Pure Component Scalar Scalar property constants, such as normal boiling point (TB)
or critical temperature (TC) (See Chapter 8)
Properties Parameters Pure Component T-Dependent Temperature-dependent correlation parameters, such as
PLXANT for the extended Antoine vapor pressure model
(See Chapter 8)
Properties Data PURE-COMP Temperature-dependent property data, such as vapor
pressure versus temperature points (See Chapter 31))
Properties Data MIXTURE Infinite dilution activity coefficient data versus temperature for
binary systems (See Chapter 31)
Using Temperature-Dependent Property Data
Use t he Pr oper t ies Dat a PURE-COMP for m t o ent er t emper at ur e-dependent
pr oper t y dat a.
Ent er t he dat a as pair s of t emper at ur e and pr oper t y values.
To ent er t emper at ur e-dependent pr oper t y dat a: list ed in t he t able on page 30-4:
1. Fr om t he Dat a menu, click Pr oper t ies.
2. In t he left pane of t he Dat a Br owser , click t he Dat a subfolder .
3. To cr eat e a new Dat a ID, on t he Dat a Object Manager , click New.
4. In t he Cr eat e New ID dialog box, ent er an ID for t he dat a, or accept t he
default ID. Choose PURE-COMP fr om t he Select Type list box, and click OK.
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5. To modify an exist ing Dat a ID, select t he ID fr om t he Dat a Object Manager ,
and click Edit .
6. On t he Set up sheet , select t he cat egor y For Est imat ion, t hen specify t he
pr oper t y for which you have dat a, in t he Pr oper t y list box.
7. Select t he component for which you have dat a, in t he Component list box.
8. If your dat a was measur ed at a const ant t emper at ur e or pr essur e, you can
ent er t his value in t he Const ant Temper at ur e or Pr essur e fr ame.
9. Click t he Dat a sheet .
10. On t he Dat a sheet , ent er t he exper iment al dat a in t he appr opr iat e columns.
The fir st column in t he dat a t able, Usage, will be filled in aut omat ically when
you begin ent er ing your dat a point s.
The fir st r ow of t he dat a t able is filled in wit h default values of st andar d
deviat ion. These st andar d deviat ions ar e not consider ed in Pr oper t y
Est imat ion however . They ar e only used in Dat a Regr ession. (See Chapt er 31)
To combine t he exper iment al pur e component dat a t o est imat e t emper at ur e-
dependent pr oper t y par amet er s:
1. Select t he Pr oper t ies Est imat ion Input T-Dependent sheet .
2. Select t he pr oper t y you wish t o est imat e in t he Pr oper t y list box.
3. Specify t he component t hen select DATA in t he Met hod list box.
You can combine exper iment al t emper at ur e-dependent pr oper t y dat a wit h
est imat ed dat a. For example, you can combine exper iment al vapor pr essur e dat a
wit h values est imat ed by t he Riedel met hod. The combined dat a ar e t hen used t o
det er mine t he best set of PLXANT par amet er s. You can use t his feat ur e t o
ext r apolat e limit ed exper iment al dat a. For mor e infor mat ion, see Est imat ing
Temper at ur e-Dependent Pr oper t ies on page 30-15.
The exper iment al dat a you ent er can be used in t hr ee ways:
• By Dat a Regr ession, t o obt ain cor r elat ion par amet er s by r egr ession.
• By Pr oper t y Est imat ion, t o obt ain cor r elat ion par amet er s by r egr ession.
• By Pr oper t y Est imat ion, t oget her wit h ot her est imat ed values, t o obt ain
cor r elat ion par amet er s.
Using Pr oper t y Est imat ion is similar t o using Dat a Regr ession t o r egr ess pur e
component t emper at ur e-dependent pr oper t y dat a or infinit e-dilut ion act ivit y
coefficient dat a. However , wit h Dat a Regr ession you can:
• Mix VLE and pur e component dat a
• Regr ess any par amet er , such as an equat ion-of-st at e par amet er
• Cont r ol which par amet er s in a cor r elat ion t o r egr ess
• Pr ovide st andar d deviat ions (weight ings) for individual var iables and dat a
point s
For det ailed infor mat ion about dat a r egr ession, see Chapt er 31.
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Chapter 30
Using Infinite Dilution Activity Coefficient Data
Use t he Pr oper t ies Dat a MIXTURE for m t o ent er infinit e-dilut ion act ivit y
coefficient (gamma infinit y) dat a for binar y syst ems.
To ent er infinit e-dilut ion act ivit y coefficient dat a:
1. Fr om t he Dat a menu, click Pr oper t ies.
2. In t he left pane of t he Dat a Br owser Menu, select t he Dat a subfolder .
3. To cr eat e a new Dat a ID, on t he Dat a Object Manager , click New. On t he
Cr eat e New ID dialog box, ent er an ID for t he dat a, or accept t he default ID.
Choose MIXTURE fr om t he Select Type list box, and click OK.
4. To modify an exist ing Dat a ID, select t he ID fr om t he Dat a Object Manager ,
and click Edit .
5. On t he Set up sheet , select t he cat egor y For Est imat ion in t he cat egor y list
box, t hen GAMINF in t he Dat a Type list box.
6. Select t he component s for which you have dat a fr om t he Available
Component s list , and use t he r ight ar r ow but t on t o move t he t wo component s
of int er est t o t he Select ed Component s list .
7. Click t he Dat a sheet .
8. On t he Dat a sheet , ent er t he exper iment al dat a in t he appr opr iat e fields as
descr ibed in t he t able below. The fir st column in t he dat a t able, Usage, will be
filled in aut omat ically when you begin ent er ing your dat a point s.
The fir st r ow of t he dat a t able is filled in wit h default values of st andar d
deviat ion. These st andar d deviat ions ar e not consider ed in Pr oper t y
Est imat ion however . They ar e only used in Dat a Regr ession. (See Chapt er 31)
Field Enter
TEMP1 Temperature corresponding to the infinite-dilution activity coefficient of component 1 (GAMINF1)
GAMINF1 Infinite-dilution activity coefficient of component 1
TEMP2 Temperature corresponding to the infinite-dilution activity coefficient of component 2 (GAMINF2)
GAMINF2 Infinite-dilution activity coefficient of component 2
If one infinit e-dilut ion act ivit y coefficient value is missing, leave bot h t he
TEMP and GAMINF fields blank.
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To use t he exper iment al infinit e-dilut ion act ivit y coefficient dat a t o est imat e
binar y par amet er s:
1. Select t he Pr oper t ies Est imat ion Input Binar y sheet .
2. Select t he par amet er you want t o est imat e in t he Par amet er list box.
3. Select DATA in t he Met hods list box.
4. In t he Component i and Component j fields, specify t he t wo component s for
which you have ent er ed infinit e-dilut ion act ivit y coefficient dat a.
Compari ng Esti mated Parameters to Experi mental Data
Use t he Pr oper t ies Est imat ion Compar e for m t o compar e est imat ed par amet er s t o
exper iment al dat a. You can also compar e t he est imat ed values of component s t o
r esult s for ot her component s. This feat ur e can help you select t he best met hod for
est imat ing par amet er s for a nondat abank component when only limit ed
exper iment al dat a is available.
To evaluat e t he accur acy of est imat ion met hods used for a par amet er and t o
select t he best met hods for est imat ing par amet er s for a nondat abank component :
1. Ident ify dat abank component s t hat ar e similar t o t he nondat abank
component in t er ms of molecular st r uct ur e or funct ional gr oups.
2. Request par amet er est imat ion for t hese dat abank component s using all
met hods available on t he Est imat ion Input for m.
3. Use t he Est imat ion Compar e for m t o compar e t he est imat ed par amet er s t o
t he exper iment al dat a.
Fr om t he compar ison you can det er mine t he best met hod for each par amet er . The
best met hods for t he dat abank component s should also be best for t he nondat abank
component .
To compar e est imat ed par amet er s t o exper iment al dat a:
1. Fr om t he Dat a menu, click Pr oper t ies
2. In t he left pane of t he Dat a Br owser Menu, double-click t he Est imat ion
subfolder .
3. Select t he Compar e for m.
4. On t he Compar e Set up sheet , use t he Component s and UNIFAC Gr oup IDs
list boxes t o ent er component s or gr oups t o be compar ed wit h exper iment al
dat a.
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Chapter 30
Exami ni ng Parameter Esti mati on Results
To examine par amet er est imat ion r esult s:
1. Fr om t he Dat a menu, click Pr oper t ies.
2. In t he left pane of t he Dat a Br owser Menu, double-click t he Est imat ion
subfolder .
3. Select t he Result s or t he Compar e Result s for m.
The Est imat ion Result s for m displays t he est imat ed pr oper t ies and par amet er s
t hat you r equest ed on t he Est imat ion Input for m. Est imat ed par amet er s ar e also
placed on appr opr iat e Pr oper t ies Par amet er s for ms. The Compar e Result s for m
displays compar isons bet ween est imat ed and exper iment al dat a , as r equest ed on
t he Est imat ion Compar e for m. Compar isons bet ween component s ar e not displayed
on t he Compar e Result s for m, t hey ar e cont ained in t he r epor t s.
To view compar isons bet ween component s:
® Fr om t he View menu, click Repor t s.
Example of Pure Component Estimation Results
This example shows t he est imat ed values of TC for isobut yl alcohol using t hr ee
met hods (J oback, Lyder sen, and Ambr ose).
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Usi ng Esti mated Parameters
If you est imat e par amet er s, you can choose whet her t he r esult s ar e aut omat ically
wr it t en t o Pr oper t ies Par amet er s input for ms or not .
If you est imat e par amet er s in a st andalone Pr oper t y Est imat ion r un, and t hen
want t o use t hem in a Flowsheet , Pr oper t y Analysis, Dat a Regr ession, or
Pr oper t ies Plus r un:
® On t he Set up Specificat ions Global sheet , change t he Run Type.
When using Pr oper t y Est imat ion in Flowsheet , Pr oper t y Analysis, Dat a
Regr ession, or Pr oper t ies Plus r uns, if you select Est imat e All Missing Par amet er s,
ASPEN PLUS est imat es and uses all missing par amet er s t hat ar e r equir ed in t he
r un. ASPEN PLUS does not est imat e any par amet er s t hat ar e not missing.
If you specifically r equest t he est imat ion of an individual par amet er , t his est imat ed
paramet er will be used preferent ially over any dat abank value, or any value
ent er ed on Pr oper t ies Par amet er s for ms.
Savi ng Esti mati on Results Automati cally
If you est imat e par amet er s, by default t he r esult s ar e aut omat ically wr it t en t o
Pr oper t ies Par amet er s input for ms.
This means t hat when you ar e sat isfied wit h your est imat ion r esult s, you can
t ur n off Pr oper t y Est imat ion because t he est imat ed par amet er s have been
pr eser ved on t he Par amet er s for ms for use in subsequent simulat ion r uns.
To t ur n off Pr oper t y Est imat ion:
® On t he Set up sheet of t he Pr oper t ies Est imat ion Input for m, check Do Not
Est imat e Any Par amet er s.
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Chapter 30
Not Savi ng Esti mati on Results Automati cally
If you do not want t he est imat ion r esult s t o be wr it t en t o t he Par amet er s for ms
aut omat ically:
1. Fr om t he Tools menu, click Opt ions.
2. Click t he Component Dat a t ab.
3. Clear t he Copy Regr ession and Est imat ion Result s ont o Par amet er s For ms
checkbox.
y y y y
30-26 ASPEN PLUS User Guide
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ASPEN PLUS User Guide 31-1
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Chapter 31
31 Regressing Property Data
You can use exper iment al pr oper t y dat a t o det er mine t he physical pr oper t y model
par amet er s you need for an ASPEN PLUS simulat ion.
The ASPEN PLUS Dat a Regr ession Syst em fit s par amet er s of physical pr oper t y
models t o measur ed dat a for pur e component or mult icomponent syst ems. You
can ent er almost any kind of exper iment al pr oper t y dat a, such as:
• Vapor -liquid equilibr ium
• Liquid-liquid equilibr ium
• Densit y
• Heat capacit y
• Act ivit y coefficient s
You can use Dat a Regr ession for all pr oper t y models in ASPEN PLUS, including
elect r olyt e and user models.
This chapt er includes t he following infor mat ion about Dat a Regr ession:
• Set t ing up a r egr ession
• Ent er ing pur e component , phase equilibr ium, and mixt ur e dat a
• Plot t ing exper iment al dat a
• For mulat ing a r egr ession case
• Evaluat ing t he accur acy of known model par amet er s
• Examining and plot t ing r egr ession r esult s
• Compar ing r esult s fr om sever al cases
• Using t he Dor t mund Dat abank (DDB) int er face
• Dat a r egr ession example
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Setti ng Up a Regressi on
To set up a Dat a Regr ession:
1. St ar t ASPEN PLUS and cr eat e a new r un fr om a Templat e as descr ibed in
Chapt er 2.
2. On t he New dialog box, select Dat a Regr ession in t he Run Type list box.
– or –
Fr om t he Dat a menu, click Set up. Then choose Dat a Regr ession in t he Run
Type list box on t he Set up Specificat ions Global sheet .
3. Define component s on t he Component s Specificat ions Select ion sheet . See
Chapt er 6.
4. Select a pr oper t y met hod on t he Pr oper t ies Specificat ions Global sheet . See
Chapt er 7.
5. Ent er or est imat e any supplement al pr oper t y par amet er s on t he Pr oper t ies
Par amet er s and Pr oper t ies Est imat ion for ms. See Chapt er s 9 and 30.
6. Ent er exper iment al dat a on t he Pr oper t ies Dat a for ms , descr ibed lat er in t his
chapt er .
7. Specify t he r egr ession case on t he Pr oper t ies Regr ession for m. See
For mulat ing a Regr ession Case on page 31-11.
Use Next t o guide you t hr ough t hese st eps.
Selecti ng a Property Method
You must select a pr oper t y met hod t hat uses t he pr oper t y model for which you
want t o det er mine par amet er s.
For example, t o fit UNIQUAC binar y par amet er s, choose one of t he following
pr oper t y met hods:
• UNIQUAC
• UNIQ-HOC
• UNIQ-NTH
• UNIQ-RK
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Chapter 31
Choose t he same pr oper t y met hod you will use for simulat ion r uns using t he fit t ed
par amet er s. For example, if you want t o use UNIQUAC wit h t he Hayden-
O’Connell vapor phase associat ion pr oper t y met hod (UNIQ-HOC) in a simulat ion
r un, you must also use t he UNIQ-HOC pr oper t y met hod in your Dat a Regr ession
run.
Ther e is one impor t ant except ion. Do not use pr oper t y met hods ending in -2 in
Dat a Regr ession, even when fit t ing LLE dat a. For example, t o det er mine
par amet er s t o use wit h t he UNIQ-2 pr oper t y met hod, use t he UNIQUAC
pr oper t y met hod in t he Dat a Regr ession r un. In t he simulat ion r un, use t he
UNIQ-2 pr oper t y met hod. The binar y par amet er s you det er mined in t he Dat a
Regr ession r un will be available on t he Pr oper t ies Par amet er s Binar y Int er act ion
for m.
Enteri ng Supplemental Parameters
If any component being regressed is not in t he ASPEN PLUS dat abank, do one of
t he following:
• Ent er t he r equir ed par amet er s on Pr oper t ies Par amet er s for ms
• Est imat e t he par amet er s using t he Pr oper t ies Est imat ion for ms
For example, suppose you ar e r egr essing binar y VLE dat a using t he WILSON
pr oper t y met hod and a component is not in t he dat abank. You must ent er or
est imat e t he following par amet er s: MW, TC, PC, ZC, DHVLWT, PLXANT, and
CPIG.
You can also ent er values of t he par amet er s t o be det er mined on a Pr oper t ies
Par amet er s for m. Dat a Regr ession will use t hese values as init ial guesses.
Fi tti ng Pure Component Data
To fit pur e component t emper at ur e-dependent pr oper t y dat a, such as vapor
pr essur e dat a:
1. Use t he Pr oper t ies Dat a PURE-COMP for m t o ent er t he exper iment al dat a as
a funct ion of t emper at ur e.
2. Use t he Pr oper t ies Regr ession Input for m t o specify t he pr oper t y met hod,
exper iment al dat a, and par amet er s t o be r egr essed.
31-4 ASPEN PLUS User Guide
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Enteri ng Pure Component Data
Use t he Pr oper t ies Dat a PURE-COMP for m t o ent er exper iment al dat a for pur e
component pr oper t ies as a funct ion of t emper at ur e. For example, you can ent er
vapor pr essur e ver sus t emper at ur e dat a.
To ent er pur e component dat a:
1. Fr om t he Dat a menu, click Pr oper t ies.
2. In t he left pane of t he Dat a Br owser , click t he Dat a folder .
3. To cr eat e a new Dat a ID, click New on t he Dat a Object Manager .
4. In t he Cr eat e New ID dialog box, ent er an ID or accept t he default . Choose
PURE-COMP in t he Select Type list box, and click OK.
5. To edit an exist ing ID, select t he Dat a ID fr om t he Object Manger , and click
Edit .
6. On t he Set up sheet , select t he t ype of pr oper t y dat a in t he Pr oper t y list box.
Pr ompt s descr ibe each pr oper t y. You can limit t he t ypes of pr oper t y dat a
under t he Pr oper t y list box, by select ing a pr oper t y cat egor y in t he Cat egor y
list box. The default cat egor y is All.
7. In t he Component list box, specify t he component for which you have
exper iment al dat a.
8. In t he Temper at ur e and Pr essur e fields, if act ive, specify a const ant
t emper at ur e or pr essur e. A value ent er ed in t hese fields applies t o all dat a
point s, and simplifies t he ent er ing of isot her mal or isobar ic dat a.
9. Click t he Dat a sheet .
10. On t he Dat a sheet , ent er t he exper iment al dat a in t he appr opr iat e columns.
11. Ent er st andar d deviat ion values for t he pr oper t y dat a or accept t he syst em
default s. See Ent er ing St andar d Deviat ions of Measur ement s, t his chapt er .
If you want ASPEN PLUS t o ignore some dat a or st andard deviat ions t hat have
alr eady been ent er ed, go t o t he Usage field, click on t he r ow, and select Ignor e.
ASPEN PLUS will not use t he dat a point in any subsequent r egr essions.
ASPEN PLUS User Guide 31-5
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Chapter 31
Fi tti ng Phase Equi li bri um and Mi xture
Data
To fit phase equilibr ium and mixt ur e dat a, such as vapor -liquid equilibr ium and
mixt ur e densit y dat a:
1. Use t he Pr oper t ies Dat a MIXTURE for m t o ent er exper iment al dat a. See t he
following sect ion.
2. Use t he Pr oper t ies Regr ession Input for m t o specify t he pr oper t y met hod,
exper iment al dat a, and t he binar y or pair par amet er s t o be r egr essed. See
For mulat ing a Regr ession Case, t his chapt er .
Enteri ng Phase Equi li bri um and Mi xture
Data
Use t he Pr oper t ies Dat a MIXTURE for m t o ent er exper iment al dat a for phase
equilibr ium and mixt ur e pr oper t ies as a funct ion of t emper at ur e, pr essur e, and
composit ion. For example, you can ent er Txy vapor -liquid equilibr ium dat a for t wo
component s.
To ent er phase equilibr ium and mixt ur e dat a:
1. Fr om t he Dat a menu, click Pr oper t ies.
2. In t he left pane of t he Dat a Br owser , click t he Dat a folder .
3. To cr eat e a new Dat a ID, click New on t he Dat a Object Manager . In t he
Cr eat e New ID dialog box, ent er and ID or accept t he default . Choose
MIXTURE in t he Select Type list box, and click OK.
4. To edit an exist ing ID, select t he Dat a ID fr om t he Object Manger , and click
Edit .
5. On t he Set up sheet , choose t he t ype of pr oper t y dat a in t he Dat a Type list
box, fr om t he choices in Tables 31.1 and 31.2. You can limit t he t ypes of
pr oper t y dat a under t he Pr oper t y list box, by select ing a pr oper t y cat egor y in
t he Cat egor y list box. The default cat egor y is All.
6. Select t he component s fr om t he Available Component s list , and use t he r ight
ar r ow but t on t o move t hem t o t he Select ed Component s list .
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7. In t he Temper at ur e and Pr essur e fields, if act ive, specify a const ant
t emper at ur e or pr essur e. A value ent er ed in t hese fields applies t o all dat a
point s.
8. In t he Composit ion Basis list box, specify t he basis of t he composit ion dat a.
You can ent er composit ion dat a as mole fr act ion, mass fr act ion, mole per cent ,
or mass per cent . Mole fr act ion is t he default .
9. Click t he Dat a sheet .
10. On t he Dat a sheet , ent er t he exper iment al dat a in t he appr opr iat e columns.
11. Ent er st andar d deviat ions for t he pr oper t y dat a or accept t he syst em default s.
See Ent er ing St andar d Deviat ions of Measur ement s, t his chapt er .
If you want ASPEN PLUS t o ignor e some dat a or st andar d deviat ions t hat have
alr eady been ent er ed, go t o t he Usage field, click on t he r ow, and select Ignor e.
ASPEN PLUS will not use t he dat a point in any subsequent r egr essions.
Data Types
Vapor-Liquid Equilibrium Data
Select For this data
TXY Isobaric VLE
PXY Isothermal VLE
TPXY T-P-x-y VLE
ALPHA Relative volatility. Defined with respect to the first component listed on the form.
Liquid-Liquid Equilibrium Data

Select For this data
TXX T-x-x
PXX P-x-x
TPXX T-P-x-x
TPXXY

T-P-x-x-y

Vapor-liquid-liquid equilibrium data
††
Use with NRTL or UNIQUAC-based property methods; the ELECNRTL property method; or SR-POLAR, PRWS,
PRMHV2, RKSWS, RKSMHV2, and PSRK equation-of-state property methods.
ASPEN PLUS User Guide 31-7
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Chapter 31
Mixture Property Data
Select For this data
CPLMX Liquid heat capacity
CPVMX Vapor heat capacity
CPSMX Solid heat capacity
GLXS Excess liquid Gibbs free energy
HLMX Liquid enthalpy
HLXS Excess liquid enthalpy
HVMX Vapor enthalpy
HSMX Solid enthalpy
KLMX Liquid thermal conductivity
KVMX Vapor thermal conductivity
KSMX Solid thermal conductivity
MULMX Liquid viscosity
MUVMX Vapor viscosity
RHOLMX Liquid mass density
RHOVMX Vapor mass density
RHOSMX Solid mass density
SIGLMX Liquid surface tension
USER-X User property versus x
USER-Y User property versus y
VLMX Liquid molar volume
VVMX Vapor molar volume
VSMX Solid molar volume
Partial Property Data (Data for Components in a Mixture)
Select For this data
DLMX Liquid diffusion coefficients
DVMX Vapor diffusion coefficients
GAMMA Liquid activity coefficients
GAMMAS Solid activity coefficients
HENRY Henry’s constants
KLL Liquid-liquid distribution coefficients
continued
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Partial Property Data (Data for Components in a Mixture) continued
KVL Vapor-liquid K-values
USERI-X User partial property versus x
USERI-Y User partial property versus y
Data Types for Electrolyte Systems
Select For this type of data To
GAMMAM Mean ionic activity
coefficient

Determine parameters for the electrolyte activity coefficient
model
HLMX Liquid molar enthalpy Determine the temperature dependency of binary or pair
parameters for the activity coefficient model
††
OSMOT Osmotic coefficient Determine parameters for the electrolyte activity coefficient
model
PH pH Determine chemical equilibrium constants (use only the
apparent component approach)
TPX Salt solubility
†††
Regress parameters for the electrolyte activity coefficient model
and chemical equilibrium constants for precipitating salts.
Obtain electrolyte-electrolyte pair parameters for the electrolyte
NRTL model
TX Salt solubility
†††
TXY, PXY, or TPXY Vapor liquid equilibrium Regress electrolyte activity coefficient model parameters,
Henry’s constants, and chemical equilibrium constants
TXX, TPXX, or TPXXY Liquid liquid equilibrium Regress electrolyte activity coefficient model parameters and
chemical equilibrium constants
VLMX Liquid molar volume Determine parameters for the Clarke density model

You can enter only the molality scale mean ionic activity coefficient data of single electrolyte systems.
††
Use data at several temperatures to ensure accurate representation of heat of mixing.
†††
Enter at saturation, for single or mixed electrolyte solutions. You must specify the salt precipitation reactions on the
Reactions Chemistry form.
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Generati ng Bi nary VLE and LLE Data
You can gener at e VLE and LLE dat a for a t wo-component syst em, using a specified
pr oper t y met hod. ASPEN PLUS can t hen use t he gener at ed dat a t o r egr ess
par amet er s for anot her pr oper t y met hod. Wit h t his feat ur e you can conver t
par amet er s bet ween differ ent pr oper t y models.
For example, you can gener at e VLE dat a using t he UNIFAC pr edict ive pr oper t y
met hod, t hen use t he gener at ed dat a t o det er mine t he binar y par amet er s for t he
WILSON pr oper t y met hod.
To gener at e binar y VLE and LLE dat a:
1. Fr om t he Dat a menu, click Pr oper t ies.
2. In t he left pane of t he Dat a Br owser , click t he Dat a folder .
3. To cr eat e a new Dat a ID, click New on t he Dat a Object Manager .
4. In t he Cr eat e New ID dialog box, ent er an ID or accept t he default . Choose
MIXTURE in t he Select Type list box, and click OK.
5. To edit an exist ing ID, select t he Dat a ID fr om t he Object Manger , and click
Edit .
6. On t he Set up sheet , choose t he t ype of pr oper t y dat a in t he Dat a Type list
box:
Select To generate this data
TXY, PXY, or TPXY VLE
TXX or TPXX LLE
Do not select t he GEN-TPXY or GEN_TPXX dat a t ype
7. Select t he component s fr om t he Available Component s list and click t he r ight
ar r ow but t on t o move t hem t o t he Select ed Component s list .
8. In t he Temper at ur e and Pr essur e fields, if act ive, specify a const ant
t emper at ur e or pr essur e at which t he dat a will be gener at ed.
9. Click t he Dat a sheet .
10. On t he Dat a sheet , click t he Gener at e Dat a but t on.
11. In t he Gener at e Binar y VLE or LLE Dat a dialog box, select a pr oper t y
met hod, and a Henr y’s Component s ID and Chemist r y ID, if applicable.
12. Click t he Gener at e but t on t o gener at e t he dat a.
The Dat a sheet displays t he liquid phase composit ions for which dat a ar e t o
be gener at ed for t he r egr ession.
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Enteri ng Standard Devi ati ons of
Measurements
The st andar d deviat ion of a measur ement var iable is an est imat e of t he magnit ude
of r andom er r or . Dat a Regr ession assigns r easonable default values for st andar d
deviat ions, based on t he pr oper t y or dat a t ype you select . If you know t he st andar d
deviat ions of your dat a, ent er t hem on t he Pr oper t ies Dat a Dat a sheet .
Dat a Regr ession assigns t he following default st andar d deviat ion values:
For Value
Temperature 0.1 degrees

Pressure 0.1%
Liquid compositions 0.1%
Vapor compositions 1.0%
Properties 1.0%

For Txx or TPxx data, the default is 0.01
You can assign a set of st andard deviat ion values t o:
• A single dat a point
• Sever al dat a point s
• All dat a point s in a dat a gr oup
To ent er a st andar d deviat ion r ow on a Pr oper t ies Dat a Dat a sheet , go t o t he Usage
field, and select St d-Dev. The values you ent er will apply t o all subsequent dat a
point s unt il anot her St d-Dev r ow is encount er ed. Ent er t he st andar d deviat ion in
per cent or as an absolut e value. Dat a Regr ession does not r equir e pr ecise values of
st andar d deviat ions. Usually you only need t o det er mine t he appr opr iat e or der of
magnit ude and r at ios.
A var iable t hat has a st andar d deviat ion value of zer o is t r eat ed as er r or -fr ee.
Only st at e var iables wit h lit t le or no r andom er r or can have st andar d deviat ions
of zer o. Pr oper t ies such as vapor pr essur e or densit y cannot . You cannot ent er all
st andar d deviat ion values as zer o.
For phase equilibr ium dat a, such as TPXY dat a, t he number of non-zer o
st andar d deviat ions must be gr eat er t han or equal t o t he number of phase
equilibr ium const r aint s (or equivalent ly, t he number of component s in t he
mixt ur e t hat par t icipat e in phase equilibr ium). For example, for TPXY dat a of
t wo component s, you can assign a st andar d deviat ion of zer o t o only t wo
var iables. Eit her T or P, and eit her X(1) or Y(1) can have zer o st andar d
deviat ions. An except ion is TPX dat a. You can set t he st andar d deviat ion of X
and eit her T or P t o zer o.
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Chapter 31
Unr ealist ically small st andar d deviat ions for "noisy" measur ement var iables
cause conver gence pr oblems.
Plotti ng Experi mental Data
You can display a plot of t he exper iment al dat a you ent er ed using t he Plot
Wizar d fr om t he plot menu.
Depending on t he t ype of dat a you ent er ed, t he Plot Wizar d allows t he following
t ypes:
Plot Typet Description
T-xy T-xy plot for isobaric VLE data
P-xy P-xy plot for isothermal VLE data
T-x T-x plot for isobaric VLE data
P-x P-x plot for isothermal VLE data
y-x y-x plot for VLE data
T-xx T-xx plot for LLE data
P-xx P-xx plot for LLE data
Prop-x Property vs. Composition
Prop-T Property vs. Temperature
Triangular Triangular diagram for ternary LLE data
Formulati ng a Regressi on Case
Use t he Pr oper t ies Regr ession for ms t o for mulat e a r egr ession case.
A r egr ession case r equir es:
• Exper iment al dat a
• Par amet er s for r egr ession
To for mulat e a r egr ession case:
1. Fr om t he Dat a menu, click Pr oper t ies.
2. In t he left pane of t he Dat a Br owser , click t he Regr ession folder .
31-12 ASPEN PLUS User Guide
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3. To cr eat e a new Regr ession ID, click New on t he Regr ession Object Manager .
In t he Cr eat e New ID dialog box, ent er an ID or accept t he default , and click
OK.
4. To edit an exist ing ID, select t he Regr ession ID fr om t he Object Manger , and
click Edit .
5. In t he Pr oper t y Opt ions fr ame of t he Regr ession Input Set up sheet , specify
pr oper t y met hod, Henr y Component s ID, Chemist r y ID, and elect r olyt e
calculat ion met hod. The global pr oper t ies specificat ions you ent er ed on t he
Pr oper t ies Specificat ions Global sheet ar e t he default . You can select any
pr oper t y met hod alr eady ent er ed on t he Pr oper t ies Specificat ions for m.
6. At t he bot t om of t he Set up sheet , use t he Dat a Set list boxes t o ent er t he Dat a
set IDs for t he exper iment al dat a t o be r egr essed. To assign mor e weight t o
dat a set s, ent er a value gr eat er t han 1 in t he Weight field.
7. For each Binar y VLE Dat a set r efer enced, you can choose whet her you want a
t her modynamic consist ency t est per for med, using t he Per for m Test check box.
If you choose t o per for m a consist ency t est , you can use t he Test Met hod list box
t o choose t he t ype of consist ency t est . Also select whet her you want t o r eject
dat a set s t hat fail t he consist ency t est , using t he Reject check box. For more
information see Thermodynamic Consistency Test for VLE Data, this chapter.
8. Click t he Par amet er s sheet .
9. Ent er t he Par amet er s t o be r egr essed, accor ding t o t he pr ocedur e in t he
following sect ion, Specifying Par amet er s t o be Regr essed.
In many cases ASPEN PLUS will aut omat ically complet e t he Regr ession Input
for m based on t he pr oper t y met hod and Dat a set s you have specified. For example,
suppose you select t he NRTL pr oper t y met hod and ent er Txy dat a for a binar y
syst em. ASPEN PLUS complet es t he Regr ession Input for m by:
• Filling in t he Dat a ID field
• Specifying t hat t he NRTL binar y par amet er s ar e t o be r egr essed
Speci fyi ng Parameters to be Regressed
In cases wher e t he par amet er s t o be r egr essed ar e not specified aut omat ically, or
when you want t o modify t he default par amet er s or add addit ional par amet er s, you
can use t he Regr ession Input Par amet er s sheet .
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Chapter 31
To specify par amet er s t o be r egr essed:
1. In t he Type field of t he Regr ession Input Par amet er s sheet , select one:
Option For
Parameter Pure component parameter
Binary parameter Binary parameter
Group parameter UNIFAC group parameter
Group binary parameter UNIFAC group binary parameter
Pair parameter Electrolyte NRTL model pair parameter
Chemistry Equilibrium constants for electrolyte chemistry
2. In t he Name/Element list box, select t he par amet er names. The pr ompt
ident ifies par amet er s.
3. Ent er t he element number of t he par amet er in t he field just t o t he r ight of t he
par amet er name. For gr oup int er act ion par amet er s for t he Lyngby-modified
UNIFAC and t he Dor t mund-modified UNIFAC models, only t he fir st element
can be r egr essed.
4. Ent er t he component (s) or UNIFAC gr oup IDs in t he Component /Gr oup list
boxes.
5. For each par amet er , use t he Usage list box t o:
Specify If you want the parameter to be
Regress

Used in the current regression case
Exclude Excluded from the current regression case.
††
The value in the Initial Value field is
ignored.
Fix Set to the fixed value given in the Initial Value field
†††
† Default
†† If the parameter is in the databank or has been entered on the Properties Parameters forms,
ASPEN PLUS uses this value in the property calculation during the regression.
††† You can fix a parameter to a given value in one case, then set it to another value in another case to study the
effect on the fit. For example, you can fix the third element of the NRTL binary parameter (the nonrandomness
factor) in a case study to see which value gives the best results.
6. You can ent er Init ial Value, Lower Bound, Upper Bound, and Scale Fact or for
t he par amet er .
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Thermodynami c Consi stency Test for VLE
Data
ASPEN PLUS t est s t he binar y VLE dat a you ent er on t he Dat a Mixt ur e for m for
t her modynamic consist ency when you supply bot h of t he following:
• Composit ion dat a for bot h t he liquid and vapor phases
• At least five dat a point s, not count ing pur e component dat a point s (x=0.0 and
x=1.0)
ASPEN PLUS pr ovides t wo met hods for t est ing consist ency:
• The ar ea t est of Redlich-Kist er
• The point t est of Van Ness and Fr edenslund
Bot h met hods use t he Gibbs-Duhem equat ion. For det ailed infor mat ion on bot h
t est s, see J . Gmehling and U. Onken, Vapor -Liquid Equilibr ium Dat a Collect ion,
DECHEMA Chemist r y Dat a Ser ies, Vol. I, Par t 1, ed. Diet er Behr ens and Reiner
Ecker mann (Fr ankfur t /Main: DECHEMA, Deut sche Gesellschaft fur Chemisches
Appar at ewesen, 1977).
By default , ASPEN PLUS per for ms t he ar ea t est . To select anot her t est met hod
or t o change t he t est t oler ance, use t he Regr ession Input Set up sheet . On t he
Set up sheet you can also specify whet her you want t o use or r eject t he dat a set s
t hat fail t he consist ency t est s.
The Consist ency Test s sheet on t he Regr ession Result s for m indicat es whet her
your dat a passes or fails t he consist ency t est . Failed dat a can cause accur acy and
conver gence pr oblems in your simulat ion. The t est can fail because:
• The dat a cont ains er r or s, eit her in t he or iginal dat a or occur r ing dur ing dat a
ent r y
• The vapor phase equat ion-of-st at e model does not appr opr iat ely account for
t he vapor phase nonidealit y
• You do not have enough dat a point s or t he dat a cover only a small
concent r at ion r ange. To obt ain meaningful consist ency t est r esult s, ent er dat a
for t he ent ir e valid composit ion r ange.
If your dat a fail t he t est , check t he dat a values and unit s in t he Txy, Pxy, or TPxy
dat a you ent er ed on t he Dat a Mixt ur e for m.
To obt ain meaningful consist ency t est r esult s, ent er dat a for t he ent ir e valid
composit ion r ange. You can ignor e t he t est r esult s if your dat a cover s only a
nar r ow composit ion r ange.
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Evaluati ng the Accuracy of Known Model
Parameters
You can use Dat a Regr ession t o evaluat e t he accur acy of known model par amet er s.
Compar e t he calculat ed r esult s obt ained using t he model wit h your exper iment al
dat a.
1. Select a pr oper t y met hod on t he Pr oper t ies Specificat ions Global sheet . See
Chapt er 7.
2. Ent er t he exper iment al dat a on t he Pr oper t ies Dat a for ms. See Ent er ing Pur e
Component Dat a, and Ent er ing Phase Equilibr ium and Mixt ur e Dat a, t his
chapt er .
3. Ent er t he known model par amet er s on t he Pr oper t ies Par amet er s for ms. See
Chapt er 8. To evaluat e par amet er s st or ed in t he dat abanks, skip t his st ep.
4. Specify t he pr oper t y met hod and exper iment al dat a t o be used in t he
evaluat ion on t he Regr ession Input Set up sheet . See For mulat ing a
Regr ession Case, t his chapt er .
5. In t he Calculat ion Type fr ame on t he Regr ession Input Set up sheet , select
Evaluat ion.
Runni ng the Regressi on
To r un t he r egr ession, select Run fr om t he Run menu or t he Cont r ol Panel. If you
have mor e t han one r egr ession case, t he Dat a Regr ession Run Select ion dialog box
appear s. All cases ar e list ed in t he Run ar ea. The Don’t Run ar ea is empt y. You
can:
• Run all t he cases by clicking on OK.
• Change t he or der in which t he cases ar e execut ed. Select a case and use t he Up
and Down ar r ows.
• Exclude cer t ain Regr ession cases fr om t he r un. Select a case, t hen use t he left
ar r ow t o move t he case int o t he Don’t Run ar ea.
The or der in which t he r egr ession cases ar e r un may be significant . The r egr essed
par amet er values fr om a r egr ession case ar e used aut omat ically in all subsequent
r egr ession cases. ASPEN PLUS will execut e t he r egr ession cases in t he or der t hey
appear in t he Run area.
31-16 ASPEN PLUS User Guide
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Usi ng Regressi on Results
This sect ion discusses examining, plot t ing and compar ing r egr ession r esult s.
Exami ni ng Regressi on Results
To examine r egr ession r esult s:
1. Fr om t he Dat a menu, click Pr oper t ies.
2. In t he left pane of t he Dat a Br owser , double-click t he Regr ession folder .
3. Fr om t he Dat a Br owser menu t r ee, double-click t he Regr ession ID of int er est ,
and select Result s.
The Regr ession Result s for m appear s, cont aining t hese sheet s:
Sheet Shows
Parameters Final parameter estimates, final parameter standard deviations, number of iterations
and the property method used
Consistency Tests Thermodynamic consistency test results
Residual Residual for each property: the experimental value; regressed value; standard
deviation; difference between the experimental and regressed values; the percent
difference. A summary of the deviation, including average and maximum deviations
can be obtaining by clicking the Deviations button
Profiles All experimental and calculated values. These data are used on all pre-defined
plots. (see Plotting Regression Results this chapter)
Correlation Parameter correlation matrix: intercorrelation between the parameters
Sum of Squares Objective function, regression algorithm, initialization method, final weighted sum of
squares and residual root mean square error
Evaluation Property method, final weighted sum of squares and residual root mean square
error for the evaluation of experimental data. This result sheet is only active for
Evaluation cases.
Extra Property Residuals for extra properties when VLE data is used, as requested on the
Regression Input Report sheet (for example, activity coefficients and K-values)
Problems wi th Data Regressi on Results
If your Dat a Regr ession r un fails t o conver ge, t he Pr oper t ies Dat a for ms pr obably
cont ain dat a ent r y er r or s. Check t he dat a values and unit s. Plot t he dat a t o check
for er r or s or out lier s using t he Plot Wizar d fr om t he Plot menu.
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Chapter 31
Inappr opr iat e st andar ds deviat ions may have been used for t he dat a. See
Ent er ing St andar d Deviat ions of Measur ement s on page 10, for guidelines.
If you use binar y VLE dat a, t he dat a may not be t her modynamically consist ent .
Request consist ency t est on t he Set up sheet . Rer un t he r egr ession. Examine t he
t est r esult s on t he Regr ession Result s Consist ency Test s sheet .
When fit t ing differ ent models t o t he same dat a set , choose t he model t hat gives
t he smallest r esidual r oot mean squar e er r or value.
On t he Regr ession Result s Cor r elat ion sheet , t he off-diagonal element s of t he
mat r ix indicat e t he degr ee of cor r elat ion bet ween any t wo par amet er s. When t he
par amet er s ar e complet ely independent , t he cor r elat ion coefficient is zer o. A
number close t o 1.0 or -1.0 indicat es a high degr ee of cor r elat ion. If possible,
select par amet er s t hat ar e not cor r elat ed. An impor t ant except ion: asymmet r ic
binar y par amet er s for act ivit y coefficient models ar e highly cor r elat ed. Bot h t he
ij and ji par amet er s ar e r equir ed for best fit s.
How to Identi fy Unsati sfactory Data Regressi on Results
It is possible for your Dat a Regr ession r un t o conver ge wit hout er r or s, but wit h
r esult s unsuit able for use in a simulat ion r un. Use t hese Regr ession Result s
sheet s t o ident ify bad fit s:
• Par amet er s
• Sum of Squar es
• Consist ency Test s
These signs indicat e a bad fit :
• A st andar d deviat ion for a r egr essed par amet er is 0.0, indicat ing t he
par amet er is at a bound.
• A lar ge r esidual r oot mean squar e er r or value. Nor mally, t his value should be
less t han 10 for VLE dat a and less t han 100 for LLE dat a.
• Your VLE dat a fail t he t her modynamic consist ency t est .
If any of t hese condit ions exist , check t he or iginal dat a sour ce and t he dat a and
unit s on t he Pr oper t ies Dat a for ms for er r or s. Plot t he dat a using t he Plot Wizar d
fr om t he Plot menu. Use t he Regr ession Result s Residual sheet t o see how well
each dat a point was fit t ed. Look for out -lier s.
Plotti ng Regressi on Results
When viewing t he Regr ession Result s for m, you can use t he Plot Wizar d t o
gener at e useful plot s of t he r egr ession r esult s. ASPEN PLUS pr ovides a number
of pr edefined plot s.
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To st ar t t he Plot Wizar d, choose Plot Wizar d fr om t he Plot menu on t he main
menu bar while viewing t he Regr ession Result s for m. Depending on your t ype of
r egr ession, some of t he plot s below will be available:
Name of Plot Description
T-xy Temperature versus liquid and vapor composition for isobaric VLE data
P-xy Pressure versus liquid and vapor composition for isobaric VLE data
T-x Temperature versus liquid composition for isobaric VLE data
P-x Pressure versus liquid composition for isobaric VLE data
y-x Vapor versus liquid composition
T-xx Temperature versus liquid 1 and liquid 2 composition for LLE data
P-xx Pressure versus liquid 1 and liquid 2 composition for LLE data
Prop-x Property versus liquid composition
Prop-T Property versus temperature
(y-x) vs. x Vapor minus liquid composition versus liquid composition
Triangular Triangular diagram for ternary LLE data
Exp vs. Est Experimental versus calculated
Residual Residual versus property
The r esidual ver sus pr oper t y plot shows how t he er r or s ar e dist r ibut ed. If t he
measur ement dat a cont ain no syst emat ic er r or s, t he deviat ions should dist r ibut e
r andomly ar ound t he zer o axis.
Pr edefined plot s such as T-xy or P-xy display t he exper iment al dat a as symbols
and t he calculat ed values as lines. These plot s allow you t o assess t he qualit y of
t he fit . You can also ident ify bad dat a point s by compar ing t he exper iment al dat a
wit h t he calculat ed r esult s.
You can use t he Pr oper t y Analysis capabilit ies (see Chapt er 29) t o plot T-xy or P-
xy diagr ams at ot her condit ions t o check t he ext r apolat ion of t he r egr essed
par amet er s.
Compari ng Results from Several Cases
You can plot t he r esult s fr om sever al Regr ession cases on a single plot . This
allows you t o compar e sever al pr oper t y models in fit t ing t he same set s of dat a. To
plot r esult s fr om sever al cases, select Add t o Plot on t he Plot Wizar d (st ep 3).
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For example, you could make a Txy plot using r esult s fr om t wo cases:
1. Fr om t he Plot menu of a r esult s for m of t he fir st case, use t he Plot Wizar d t o
gener at e a T-xy plot .
2. Select t he dat a gr oup and component t o plot . Click Next or Finish t o display
t he plot
3. Go t o t he Regr ession Result s for m. Do not close t he plot .
4. Use t he Plot Wizar d fr om t he Plot menu. Select t he T-xy plot t ype. Click Next
5. Select t he same dat a gr oup and component as in st ep 2
6. For select Plot Mode, select Add t o Plot , t hen select t he fir st plot fr om t he list
box
7. Click Next of Finish t o display t he combined plot .
You can change t he plot at t r ibut es as necessar y, by using t he Pr oper t ies opt ion
fr om t he r ight mouse but t on menu.
Usi ng Regressi on Results i n a Flowsheet Run
The par amet er s det er mined by r egr ession ar e placed aut omat ically on t he
appr opr iat e Pr oper t ies Par amet er s for ms. To use t he r egr essed par amet er s in a
flowsheet r un:
1. Fr om t he Dat a Br owser , select t he Set up Specificat ions Global sheet .
2. In t he Run-t ype field, select Flowsheet .
You can copy r egr ession and est imat ion r esult s ont o par amet er s for ms on t he
Component Dat a sheet :
1. Fr om t he Tools menu, select Opt ions.
2. Click t he Component Dat a t ab.
3. Check t he Copy Regr ession and Est imat ion Result s Ont o Par amet er s For ms
check box.
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Retri evi ng Data From DETHERM and the Internet
You can r et r ieve a wide r ange of exper iment al dat a fr om DETHERM and t he
int er net . DETHERM cont ains t he wor ld’s most compr ehensive collect ion of
t her mo physical pr oper t y and phase equilibr ium dat a. If you have a valid license
t o use DETHERM, click t he DETHERM icon on t he main applicat ion t ool bar t o
sear ch for t he exper iment al dat a you need. Exper iment al dat a you r et r ieve will
appear on t he Pr oper t ies Dat a for ms and ar e r eady for use in dat a r egr ession.
Please call your account manger at Aspen Technology t o r egist er t o use Int er net
DETHERM.
Example of Regressing Vapor Liquid Equilibrium Data for Ethanol and
Ethyl-Acetate
For an et hanol-et hyl acet at e syst em, t he following vapor liquid equilibr ium dat a
ar e available.
40C and 70C data of Martl, Collect. Czech. Chem. Commun. 37,266
(1972):
T=40C T=70C
P MMHG X ETOAC Y ETOAC P MMHG X ETOAC Y ETOAC
136.600 0.00600 0.02200 548.600 0.00650 0.01750
150.900 0.04400 0.14400 559.400 0.01800 0.04600
163.100 0.08400 0.22700 633.600 0.13100 0.23700
183.000 0.18700 0.37000 664.600 0.21000 0.32100
191.900 0.24200 0.42800 680.400 0.26300 0.36700
199.700 0.32000 0.48400 703.800 0.38700 0.45400
208.300 0.45400 0.56000 710.000 0.45200 0.49300
210.200 0.49500 0.57400 712.200 0.48800 0.51700
211.800 0.55200 0.60700 711.200 0.62500 0.59700
213.200 0.66300 0.66400 706.400 0.69100 0.64100
212.100 0.74900 0.71600 697.800 0.75500 0.68100
204.600 0.88500 0.82900 679.200 0.82200 0.74700
200.600 0.92000 0.87100 651.600 0.90300 0.83900
195.300 0.96000 0.92800 635.400 0.93200 0.88800
615.600 0.97500 0.94800
Atmospheric data of Ortega J. and Pena J.A., J. Chem. Eng. Data 31,
339 (1986):
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T C X ETOAC Y ETOAC T C X ETOAC Y ETOAC
78.450 0.00000 0.00000 71.850 0.44700 0.48700
77.400 0.02480 0.05770 71.800 0.46510 0.49340
77.200 0.03080 0.07060 71.750 0.47550 0.49950
76.800 0.04680 0.10070 71.700 0.51000 0.51090
76.600 0.05350 0.11140 71.700 0.56690 0.53120
76.400 0.06150 0.12450 71.750 0.59650 0.54520
76.200 0.06910 0.13910 71.800 0.62110 0.56520
76.100 0.07340 0.14470 71.900 0.64250 0.58310
75.900 0.08480 0.16330 72.000 0.66950 0.60400
75.600 0.10050 0.18680 72.100 0.68540 0.61690
75.400 0.10930 0.19710 72.300 0.71920 0.64750
75.100 0.12160 0.21380 72.500 0.74510 0.67250
75.000 0.12910 0.22340 72.800 0.77670 0.70200
74.800 0.14370 0.24020 73.000 0.79730 0.72270
74.700 0.14680 0.24470 73.200 0.81940 0.74490
74.500 0.16060 0.26200 73.500 0.83980 0.76610
74.300 0.16880 0.27120 73.700 0.85030 0.77730
74.200 0.17410 0.27800 73.900 0.86340 0.79140
74.100 0.17960 0.28360 74.100 0.87900 0.80740
74.000 0.19920 0.30360 74.300 0.89160 0.82160
73.800 0.20980 0.31430 74.700 0.91540 0.85040
73.700 0.21880 0.32340 75.100 0.93670 0.87980
73.300 0.24970 0.35170 75.300 0.94450 0.89190
73.000 0.27860 0.37810 75.500 0.95260 0.90380
72.700 0.30860 0.40020 75.700 0.96340 0.92080
72.400 0.33770 0.42210 76.000 0.97480 0.93480
72.300 0.35540 0.43310 76.200 0.98430 0.95260
72.000 0.40190 0.46110 76.400 0.99030 0.96860
71.950 0.41840 0.46910 77.150 1.00000 1.00000
71.900 0.42440 0.47300
1. St ar t ASPEN PLUS and cr eat e a new r un, select ing Dat a Regr ession as t he
Run Type.
2. Ent er t he component s on t he Component s Specificat ions Select ion sheet :
31-22 ASPEN PLUS User Guide
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Note A complet e backup file wit h r esult s for t his example is available in t he
ASPEN PLUS Online Applicat ions Libr ar y. The filename is DRS1.
In t his example t hr ee act ivit y coefficient models will be fit t ed t o t he VLE
dat a, each in a separ at e case.
3. Select t he pr oper t y met hod.
Use t he Pr oper t ies Specificat ions Global sheet t o choose a pr oper t y met hod.
This example compar es fit t ing r esult s for t he Wilson, NRTL, and UNIQUAC
pr oper t y met hods. Select one of t he t hr ee on t he Global sheet and t he
r emaining t wo on t he Refer enced sheet . In t his example, t he Wilson model is
chosen on t he Global sheet .


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4. Ent er exper iment al dat a.
Use t he Pr oper t ies Dat a Mixt ur e for m t o ent er t he vapor liquid equilibr ium
dat a. Thr ee dat a set s ar e r equir ed, one for each set of VLE dat a. The
following set up and Dat a sheet s ar e for t he 40°C isot her mal dat a set .



31-24 ASPEN PLUS User Guide
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5. Specify t he r egr ession case.
Use t he Pr oper t ies Regr ession for m t o for mulat e a r egr ession case. In t his
example, ASPEN PLUS has alr eady complet ed t he Pr oper t ies Regr ession
Input for m. Since t he WILSON pr oper t y met hod is t he Global pr oper t y
met hod, it is used as t he default in t he r egr ession. All t he VLE dat a gr oups
you ent er ed in St ep 4 ar e on t his for m. ASPEN PLUS will t est t he dat a for
t her modynamic consist ency, using t he Ar ea t est .



Since t he VLE dat a cover a wide t emper at ur e r ange, ASPEN PLUS select s
element s 1 and 2 of t he Wilson binar y par amet er s for r egr ession.
ASPEN PLUS uses t he dat abank values for t he binar y par amet er s as init ial
guesses in t he r egr ession.








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31-26 ASPEN PLUS User Guide
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6. Specify addit ional r egr ession cases.
Use t he Regr ession Object Manager t o specify t wo addit ional cases. Use t he
same set of exper iment al dat a, but wit h t he NRTL and UNIQUAC pr oper t y
met hods. Again ASPEN PLUS complet es t he Regr ession Input for m.
However , since t he WILSON pr oper t y met hod is t he global pr oper t y met hod ,
it is t he default . Specify NRTL in t he Met hod list box on t he Set up sheet , so
t hat t he NRTL pr oper t y met hod is used in t he second case. When t he NRTL
pr oper t y met hod is used, t he NRTL binar y par amet er s must be r egr essed.
Specify t he NRTL binar y par amet er element s 1 and 2 as t he r egr ession
par amet er s.
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Repeat t his st ep for t he UNIQUAC pr oper t y met hod.
7. Run t he r egr ession.
Run all t hr ee cases. Click OK on t he Dat a Regr ession Run Select ion dialog
box. You can also r un select ed cases. Move t he cases you do not want t o r un
int o t he Don’t Run ar ea, using t he left ar r ow.


31-28 ASPEN PLUS User Guide
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8. Examine t he r esult s on t he Regr ession Result s for m.
Use t he Regr ession Result s Par amet er s sheet t o examine t he final par amet er
values


Use t he Regr ession Result s Sum of Squar es sheet t o examine t he weight ed
sum of squar es and r esidual r oot mean squar e er r or s.

Use t he Regr ession Result s Consist ency Test s sheet t o examine t he r esult s of
t her modynamic consist ency t est s. All dat a gr oups passed t he Redlich Kist er
ar ea t est .
Use t he Regr ession Result s Residual sheet t o examine t he r esidual for t he fit
of pr essur e, t emper at ur e, and composit ion.
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Use Plot Wizar d fr om t he Plot menu t o plot t he r esidual of pr essur e for case
VLE 1.
You can also plot t he r esidual of ot her var iables.
It is most useful t o compar e exper iment al dat a wit h calculat ed r esult s. Fr om t he
Plot menu, use t he Plot Wizar d t o gener at e a P-xy plot for t he fir st dat a gr oup.
31-30 ASPEN PLUS User Guide
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Add t he r esult s fr om t he NRTL and UNIQUAC cases t o t he plot for WILSON.
(See Compar ing Result s Fr om Sever al Cases, t his chapt er .)
y y y y
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32 Petroleum Assays and
Pseudocomponents
This chapter explains how t o use t he Assay Dat a Analysis and Pseudocomponent
Syst em (ADA/PCS) t o define and char act er ize pet r oleum mixt ur es.
Topics include how t o:
• Use ADA/PCS
• Cr eat e assays and ent er assay dat a
• Cr eat e a blend and ent er blend specificat ions
• Gener at e and define pseudocomponent s
• Define and modify pet r oleum pr oper t ies
• Examine ADA/PCS r esult s
About ADA/PCS
You can use ADA/PCS for defining and char act er izing pet r oleum mixt ur es.
You can ent er dat a for any number of assays. The minimum assay dat a consist s
of a dist illat ion cur ve and a bulk gr avit y value. You can ent er opt ional dat a, such
as:
• Light -ends analysis
• Gr avit y cur ve
• Molecular weight cur ve
You can ent er any number of pet r oleum pr oper t y cur ves, such as:
• Sulfur cont ent
• Met al cont ent
• Fr eeze point
• Oct ane number s
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Assays and
Pseudocomponents
Given dat a for any number of assays, ADA/PCS:
• Conver t s t he dist illat ion dat a int o t he t r ue boiling point basis
• Per for ms ext r apolat ions on assay cur ves and est imat es any missing dat a
• Gener at es blends fr om t wo or mor e assays
• Develops set s of pseudocomponent s t o r epr esent t he assays and blends
• Repor t s dist illat ion cur ves for assays and blends in user -specified bases
• Est imat es physical pr oper t ies for each pseudocomponent
You can define your own pseudocomponent s and use ADA/PCS t o est imat e t heir
physical pr oper t ies.
Usi ng ADA/PCS
You can use ADA/PCS in:
• A st andalone Assay Dat a Analysis r un
• A Flowsheet simulat ion r un
To use ADA/PCS on a st andalone basis, specify Assay Dat a Analysis in t he Run
Type list on t he Set up Specificat ions Global sheet . Or specify Assay Dat a Analysis
in t he Run Type list on t he New dialog box when cr eat ing a new r un.
In an Assay Dat a Analysis r un, only ADA/PCS calculat ions ar e per for med. You
can display and plot t he dist illat ion cur ves for assays and blends in differ ent
bases, and examine t he gener at ed pseudocomponent s and t heir pr oper t ies.
In a Flowsheet r un, you can use assays, blends, and pseudocomponent s t o define
pr ocess feed st r eams for t he simulat ion. If you ent er ed pet r oleum pr oper t ies,
ASPEN PLUS aut omat ically associat es t hese pr oper t ies wit h t he st r eams.
Creati ng Assays
You can define an assay using one of t he following:
• Component s Specificat ions Select ion sheet
• Assay-Blend Object Manager
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Defi ni ng an Assay Usi ng the Components Speci fi cati ons
Selecti on Sheet
To define an assay using t he Component s Specificat ions Select ion sheet :
1. Fr om t he Dat a menu, select Component s, t hen Specificat ions.
2. On t he Component s Specificat ions Select ion sheet , ent er a name for t he assay
in t he Component ID field.
3. In t he Type list , select Assay as t he component t ype.
4. In t he left pane of t he Dat a Br owser , click t he Assay/Blend folder .
5. In t he Assay/Blend Object Manager , select t he Assay ID for which you ar e
ent er ing assays, t hen click Edit . The Component s Assay/Blend Basic Dat a
for m appear s:
Select t he appr opr iat e Assay sheet t o ent er assay dat a .
Defi ni ng an Assay Usi ng the Assay-Blend Object
Manager
To define an assay using t he Assay-Blend Object Manager :
1. Fr om t he Dat a menu, select Component s, t hen Assay/Blend.
2. On t he Assay-Blend Object Manager , click New.
3. In t he Cr eat e New ID dialog box, choose Assay in t he Select Type list .
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Assays and
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4. Ent er an ID for t he assay, or accept t he default ID.
5. Click OK.
The Assay Input Menu appear s. Select t he appr opr iat e Assay sheet t o ent er assay
dat a.
Enteri ng Assay Data
For each assay you must ent er :
• At least four point s on a dist illat ion cur ve
• Eit her a bulk gravit y or a gravit y curve
Inst r uct ions for ent er t his r equir ed dat a, as well as ot her opt ional dat a, ar e
cont ained in t he subsequent discussions of sheet s and for ms.
Enteri ng a Di sti llati on Curve and Bulk Gravi ty Value
The assay dist illat ion cur ve and bulk gr avit y value ar e ent er ed on t he Dist Cur ve
sheet of t he Component s Assay/Blend Basic Dat a for m.
To ent er t he r equir ed dist illat ion cur ve and gr avit y input :
1. Fr om t he Dat a menu, select Component s, t hen Assay/Blend.
2. On t he Assay-Blend Object Manager , select t he assay for which you wish t o
ent er dat a, and click Edit .
3. On t he Dist Cur ve sheet , select a t ype of cur ve in t he Dist illat ion Cur ve Type
list .
4. In t he Per cent Dist illed and Temper at ur e columns, ent er at least four pair s of
dist illat ion per cent and t emper at ur e values for t he cur ve.
5. In t he Bulk Gr avit y Value fr ame, ent er eit her Specific Gr avit y or API
Gr avit y, by clicking t he appr opr iat e r adio but t on, and t yping in t he value.
- or -
Click t he Gr avit y/UOPK t ab t o open t hat sheet , and ent er in a gr avit y cur ve.
(See next sect ion for det ails on ent er ing a gr avit y cur ve.)
By default ASPEN PLUS r epor t s t he dist illat ion cur ve in t he input and t he
t r ue boiling (liquid volume) basis. You can use t he Opt ional sheet t o r equest
addit ional dist illat ion cur ves t o be r epor t ed for t he assay.
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Chapter 32
Use t he r emaining sheet s on t he Basic Dat a for m, as well as t he Pr oper t y
Cur ves for m, t o ent er opt ional infor mat ion as descr ibed below.
Enteri ng a Gravi ty Curve
If you do not ent er a bulk gr avit y value on t he Dist Cur ve sheet , you must ent er a
gr avit y cur ve using t he Gr avit y/UOPK sheet . You may ent er eit her :
• Gr avit y cur ve dat a
– or –
• Wat son UOP K cur ve dat a
Gr avit ies you specify on t his sheet ar e nor malized t o mat ch t he bulk gr avit y
value specified on t he Dist Cur ve sheet .
To ent er a gr avit y cur ve:
1. On t he Gr avit y/UOPK sheet of t he Component s Assay/Blend Basic Dat a for m,
select t he t ype of gr avit y dat a you wish t o ent er by clicking one of t he opt ions
in t he Type fr ame.
2. Ent er at least four pair s of mid-per cent and gr avit y values t o define t he
pr ofile in t he columns for dat a.
If you ent er a Wat son UOPK cur ve, you must ent er an aver age gr avit y on t he
Assay Basic Dat a Dist Cur ve sheet . If t he dist illat ion t ype is Tr ue Boiling Point
(weight basis) or Vacuum (weight basis), you cannot ent er a Wat son UOPK
cur ve.
Enteri ng a Molecular Wei ght Curve
You can ent er a molecular weight cur ve using t he Molecular Wt sheet of t he
Assay/Blend Basic Input for m. If you do not ent er a molecular weight cur ve,
ASPEN PLUS est imat es it fr om t he dist illat ion cur ve and gr avit y you specify.
To ent er a molecular weight cur ve:
® On t he Molecular Wt sheet , ent er at least four pair s of values in t he Mid
Per cent Dist illed and Molecular Weight fields t o define t he cur ve.
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Enteri ng Li ght-Ends Analysi s
You can ent er light -ends analysis for an assay in t er ms of t he composit ions of light -
ends component s. If you ent er light -ends analysis, ASPEN PLUS does not gener at e
pseudocomponent s for t he light -ends por t ion of t he assay. If you wish t o specify
light -ends analysis, do t his on t he Light Ends sheet of t he Component s
Assay/Blend Basic Dat a for m.
To ent er a light -ends analysis:
1. In t he Light Ends Analysis fr ame of t he Light Ends sheet , use t he Component
and Fr act ion columns t o ent er t he component IDs and light ends fr act ions
t hat make up t he analysis. For your fr act ions, you can select a basis of Mass,
Mole, or St andar d Liquid Volume at t he t op of t he column.
2. If t he light -ends component is not in t he dat abank, specify gr avit y and
molecular weight in t he Gr avit y and Molecular Weight fields of t he analysis
t able.
3. Opt ionally, at t he t op of t he sheet , ent er t he light -ends fr act ion as a fr act ion
of t he assay, in t he Light Ends Fr act ion field.
If you ent er t his value, t he specified individual component fr act ions ar e
nor malized t o t his over all value. If you omit t his value, individual component
fr act ions ar e t r eat ed as fr act ions of t he ent ir e assay mixt ur e.
Enteri ng Petroleum Property Curves
You can ent er any number of pet r oleum pr oper t y cur ves for an assay, using t he
Pet r o Pr oper t ies sheet of t he Component s Assay/Blend Pr oper t y Cur ves for m.
ASPEN PLUS allows a var iet y of built -in cur ve t ypes. Based on t hese cur ves,
ASPEN PLUS assigns pr oper t y values t o individual pseudocomponent s in t he
simulat ion.
Examples of pet r oleum pr oper t ies include:
• Sulfur cont ent
• Met al cont ent
• Oct ane number s
To ent er pet r oleum pr oper t y cur ves:
1. On t he Pet r o Pr oper t ies sheet , select a pet r oleum pr oper t y in t he Pr oper t y
Type list .
2. In t he Pr oper t y Cur ve Dat a fr ame, ent er at least four pair s of values in t he
Mid Per cent Dist illed and Pr oper t y Value fields, t o define t he cur ve.
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Chapter 32
3. Opt ionally, ent er a bulk value for t he pr oper t y in t he Bulk Value field. If you
ent er a bulk value, ASPEN PLUS nor malizes t he individual cur ve values t o
t he bulk value.
4. To ent er addit ional pr oper t y cur ves, r epeat st eps 1 t hr ough 3 for each
addit ional pr oper t y.
Enteri ng Viscosi ty Curves
You can ent er viscosit y cur ves at differ ent t emper at ur es for an assay using t he
Viscosit y sheet of t he Component s Assay/Blend Pr oper t y Cur ves for m. Viscosit y
cur ves can be ent er ed as eit her absolut e or kinemat ic viscosit y values as a funct ion
of per cent dist illed for t he assay. Based on t hese cur ves, ASPEN PLUS will assign
viscosit y t o pseudocomponent s gener at ed for t he assay.
To ent er viscosit y cur ves:
1. On t he Viscosit y sheet of t he Component s Assay/Blend Pr oper t y Cur ves for m,
choose a t ype of viscosit y (Absolut e or Kinemat ic) by clicking on t he
appr opr iat e opt ion in t he Type fr ame.
2. In t he Temper at ur e list , select New.
3. In t he New It em dialog box, ent er a t emper at ur e for t he viscosit y cur ve, and
click OK.
4. In t he Mid Per cent Dist illed and Viscosit y fields, ent er at least four pair s of
values t o define t he cur ve.
5. To ent er viscosit y cur ves at addit ional t emper at ur es, r epeat st eps 1 t hr ough 5
for each cur ve.
To comput e viscosit y at mult iple t emper at ur es fr om t he cur ves in t he simulat ion,
you must ent er viscosit y cur ves for at least t wo t emper at ur es.
32-8 ASPEN PLUS User Guide
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Assays and
Pseudocomponents
Creati ng a Blend
You can creat e a blend fr om any number of assays.
ASPEN PLUS per for ms blending on all available assay dat a:
• Dist illat ion cur ves
• Gr avit y cur ves
• Molecular weight cur ves
• Light -ends analysis
• Pet r oleum pr oper t ies cur ves
• Viscosit y cur ves
Pet r oleum and viscosit y cur ves ar e blended using t he built -in or user -supplied
blending r ules. See Modifying Pet r oleum Pr oper t y Definit ions, this chapter.
When you define a st r eam using a blend, ASPEN PLUS aut omat ically associat es
t he pet r oleum pr oper t ies and viscosit y for t he blend wit h t he st r eam.
You can define a blend using eit her of t he following:
• Component s Specificat ions Select ion sheet
• Assay-Blend Object Manager
Defi ni ng a Blend Usi ng the Components Speci fi cati ons
Selecti on Sheet
To define a blend using t he Component s Specificat ions Select ion sheet :
1. Fr om t he Dat a menu, select Component s, t hen Specificat ions.
2. On t he Component s Specificat ions Select ion sheet , ent er a name for t he blend
in t he Component ID field.
3. In t he Type list , select Blend as t he component t ype.
4. In t he left pane of t he Dat a Br owser , click t he Assay/Blend folder .
5. In t he Assay/Blend Object Manager , select t he Blend ID you just cr eat ed, and
click Edit . The Component s Assay/Blend Mixt ur e for m appear s . To ent er t he
blend specificat ions, see Ent er ing Blend Specificat ions, t his chapt er .
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Chapter 32
Defi ni ng a Blend Usi ng the Assay-Blend Object Manager
To define a blend using t he Assay-Blend Object Manager :
1. Fr om t he Dat a menu, select Component s, t hen Assay/Blend.
2. On t he Assay-Blend Object Manager , click New.
3. In t he Cr eat e New ID dialog box, choose Blend in t he Select Type list .
4. Ent er an ID for t he blend, or accept t he default ID.
5. Click OK.
The Component s Assay/Blend Mixt ur e for m appear s. To ent er t he blend
specificat ions, see Ent er ing Blend Specificat ions, t his chapt er .
Enteri ng Blend Speci fi cati ons
To ent er blend specificat ions, use t he Specificat ions sheet of t he Component s
Assay/Blend Mixt ur e for m:
1. On t he Specificat ions sheet , select t wo or mor e assays in t he Assay ID
column, and specify t he cor r esponding fr act ion of each assay, in t he Fr act ion
column. You can ent er t he assay blending fr act ions on a mole, mass or
st andar d liquid volume basis.
2. By default ASPEN PLUS r epor t s t he dist illat ion cur ve for t he blend using t he
input basis and t he t r ue boiling point (liquid volume) basis. If you want t o
r equest addit ional dist illat ion cur ve r epor t s for t he blend, you can specify t his
by clicking t he desir ed cur ves in t he Repor t Dist illat ion Cur ve As fr ame.
Speci fyi ng Assay Analysi s Opti ons
ASPEN PLUS pr ovides sever al opt ions for :
• The assay dat a analysis procedure
• Conver t ing and ext r apolat ing dist illat ion cur ves
• The init ial and final boiling point s for dist illat ion cur ves
The default s ar e appr opr iat e for most applicat ions.
To over r ide t he default opt ions:
1. Fr om t he Dat a menu, select Component s, t hen Pet r o Char act er izat ion.
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Assays and
Pseudocomponents
2. In t he left pane of t he Dat a Br owser window, click t he Analysis Opt ions
folder .
3. On t he Assay Pr ocedur es sheet , choose t he pr efer r ed analysis pr ocedur e by
clicking one of t he opt ions in t he Assay Dat a Analysis Pr ocedur e fr ame:
Ver sion 9 or lat er
- or -
Ver sion 8 or ear lier
4. In t he Cur ve Pr ocessing Opt ions fr ame, you can opt ionally modify any of t he
following specificat ions fr om t heir default s:
Specification Default
Initial boiling point 0.5
Final boiling point 99
Extrapolation method Probability
Spline fitting method Harwell
5. In t he Dist illat ion Cur ve Conver sion Met hod fr ame, you can opt ionally modify
t he default conver sion met hods.
Modi fyi ng Petroleum Property
Defi ni ti ons
ASPEN PLUS has a list of pr e-defined pet r oleum pr oper t ies. You can ent er
pr oper t y cur ves for t hese pet r oleum pr oper t ies, as discussed in Ent er ing Pet r oleum
Pr oper t y Cur ves, this chapter.
Examples of t he built -in pet r oleum pr oper t ies include:
• Sulfur cont ent
• Met al cont ent
• Fr eeze point
• Oct ane number s
You can modify t he definit ion of t hese pr e-defined pr oper t ies, or you can define new
pr oper t ies. See Defining a New Pet r oleum Pr oper t y, this chapter.
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To modify t he definit ion of a pet r oleum pr oper t y:
1. Fr om t he Dat a menu, select Component s, t hen Pet r o Char act er izat ion.
2. In t he left pane of t he Dat a Br owser window, click t he Analysis Opt ions
folder .
3. On t he Analysis Opt ions for m, select t he Blend Opt ions sheet .
4. In t he Pr oper t y list , select a pet r oleum pr oper t y you wish t o modify.
5. In t he Blend Met hod field, select a pr oper t y blending met hod.
6. If you ar e using a user blending subr out ine, ent er an opt ion code in t he Blend
Opt ion field. See AS PEN PLUS User Models for inst r uct ions on wr it ing t his
subr out ine.
7. If t he pr oper t y cur ve does not encompass 0 and 100 per cent , specify whet her
it is t o be ext r apolat ed in t he Ext r apolat e field.
About Pseudocomponents
You can specify how assays and blends ar e used t o gener at e pseudocomponent s.
ADA/PCS can gener at e one or mor e set s of pseudocomponent s for a gr oup of assays
and blends. You can use a par t icular assay or blend t o gener at e only one set of
pseudocomponent s.
If you do not ent er any specificat ions for pseudocomponent gener at ion, ADA/PCS
gener at es one aver age set of pseudocomponent s for all t he assays and blends.
The aver age set uses equal weight ing for each assay and blend.
You should use ADA/PCS t o gener at e pseudocomponent s only for assays and
blends used t o define flowsheet st r eams. This achieves t he best char act er izat ion
for a simulat ion. Typically you ent er dat a for sever al assays t o cr eat e a blend,
t hen use t he blend t o define flowsheet st r eams. Gener at e pseudocomponent s for
t he blend only.
In gener al, one aver age set of pseudocomponent s for all assays and blends in t he
simulat ion is sufficient . Assign weight ing fact or s t o assays and blends t o r eflect
t heir r elat ive flow r at es.
At t imes you can impr ove char act er izat ion accur acy by gener at ing a separ at e set
of pseudocomponent s for each assay and blend. Use separ at e set s of
pseudocomponent s when mult iple assays and blends define flowsheet st r eams,
and in t he assay/blend:
• Dist illat ion cur ves have significant over laps.
• Gr avit ies and Wat son K fact or s ar e ver y differ ent .
32-12 ASPEN PLUS User Guide
Ver sion 10.0
Petroleum
Assays and
Pseudocomponents
Mult iple set s of pseudocomponent s in t he simulat ion incr ease comput at ion t ime.
Enteri ng Speci fi cati ons for Generati on of
Pseudocomponents
To gener at e a set of pseudocomponent s:
1. Fr om t he Dat a menu, select Component s, t hen Pet r o Char act er izat ion.
2. In t he left pane of t he Dat a Br owser window, select t he Gener at ion folder .
3. In t he Gener at ion Object Manager , click New.
4. In t he Cr eat e New ID dialog box, ent er an ID for t he set of
pseudocomponent s, or accept t he default ID.
5. Click OK.
The Component s Pet r o Char act er izat ion Gener at ion for m appear s wit h t he
Specificat ions sheet select ed:
6. On t he Specificat ions sheet , select t he assays and blends for which an aver age
set of pseudocomponent s is t o be gener at ed, using t he Assay/Blend ID list .
7. In t he Weight ing Fact or field, you can assign weight ing fact or s t o r eflect t he
r elat ive impor t ance of each assay or blend in t he gener at ion of
pseudocomponent s. By default each assay or blend is given an equal weight of
one.
ASPEN PLUS User Guide 32-13
Ver sion 10.0
Chapter 32
8. At t he bot t om of t he sheet , select a pr oper t y met hod in t he Pr oper t y Met hod
list . This pr oper t y met hod r epr esent s t he models t o be used in t he est imat ion
of all pseudocomponent pr oper t ies. By default ADA/PCS uses t he ASPEN
pseudocomponent pr oper t y met hod t o est imat e pseudocomponent pr oper t ies.
See About Pseudocomponent Pr oper t y Met hods, t his chapt er , for a descr ipt ion
of t he built -in pr oper t y met hods.
Specifying Cut Points
By default ASPEN PLUS gener at es pseudocomponent s using a st andar d set of
cut point s:
TBP Range ( F) Number of Cuts Increments ( F)
100 – 800 28 25
800 – 1200 8 50
1200 – 1600 4 100
To over r ide t he st andar d cut point s, use t he Cut s sheet on t he Gener at ion for m t o
specify a list for one of t he following:
• Cut t emper at ur es
• Cut r anges. For each r ange, ent er eit her t he number of cut s or t he t emper at ur e
incr ement for each cut .
Pseudocomponent Naming Options
By default t he gener at ed pseudocomponent s ar e named accor ding t o t heir mean
aver age nor mal boiling point . You can use t he Naming Opt ions sheet on t he
Gener at ion for m t o select fr om five built -in naming convent ions. If you choose User
Defined List , you must ent er t he pseudocomponent IDs in t he Pseudocomponent
fields of t he Pr eview of Pseudocomponent Names fr ame. These IDs t hen appear on
t he St r eam Input Specificat ions sheet s, allowing you t o ent er pseudocomponent
flows.
Defi ni ng Pseudocomponents and
Enteri ng Pseudocomponent Properti es
In addit ion t o allowing ASPEN PLUS t o aut omat ically gener at e pseudocomponent s
for your specified assays and blends, you also can choose t o define
pseudocomponent s dir ect ly.
32-14 ASPEN PLUS User Guide
Ver sion 10.0
Petroleum
Assays and
Pseudocomponents
To cr eat e user -defined pseudocomponent s, fir st ent er t hem on t he Component s
Specificat ions for m:
1. Fr om t he Dat a menu, select Component s, t hen Specificat ions.
2. On t he Select ion sheet , ent er t he names for t he user -defined
pseudocomponent s in t he Component ID fields.
3. Select PseudoComponent as t he component t ype in t he Type list . Leave t he
Component Name and For mula fields blank for pseudocomponent s.
Enteri ng Basi c Properti es for Pseudocomponents
Once t he pseudocomponent s ar e defined on t he Component s Specificat ions for m,
ent er t he basic pr oper t ies for t he pseudocomponent on t he Component s Pseudo
Component s Specificat ions sheet :
1. Fr om t he Dat a menu, select Component s, t hen PseudoComponent s.
The Component s PseudoComponent s for m appear s wit h t he Specificat ions
sheet displayed:
2. On t he Specificat ions sheet , t he pseudocomponent s you defined on t he
Component s Specificat ion for m ar e list ed in t he Pseudocomponent s column.
For each pseudocomponent , ent er at least t wo of t he following pr oper t ies t o
char act er ize t he pseudocomponent :
• Aver age nor mal boiling point
• Gr avit y/Densit y
• Molecular weight
ASPEN PLUS User Guide 32-15
Ver sion 10.0
Chapter 32
Gr avit y or densit y can be ent er ed in any of t he following for mat s:
• API gr avit y
• Specific gr avit y
• St andar d liquid densit y
3. If you wish t o modify t he default pseudocomponent pr oper t y met hod, select a
new met hod in t he Pr oper t y Met hod list . About Pseudocomponent Pr oper t y
Met hods, t his chapt er , for descr ipt ions of t he built -in opt ion set s.
The default view of t he PseudoComponent s Specificat ion sheet is t he Basic
Layout view. This view allows for a single pseudocomponent pr oper t y met hod,
and a single t ype of gr avit y or densit y t o r epr esent all pseudocomponent s. If you
wish t o specify differ ent pr oper t y met hods, or differ ent t ypes of gr avit y or densit y
for individual pseudocomponent s, you can select Advanced Layout fr om t he View
list at t he t op of t he sheet . The Advanced Layout allows individual specificat ions
of pr oper t y met hods and gr avit y or densit y t ypes for each pseudocomponent .
Enteri ng Temperature-Dependent Properti es for
Pseudocomponents
Fr om t he basic pseudocomponent pr oper t ies you ent er ed on t he
PseudoComponent s Specificat ions sheet , ASPEN PLUS est imat es all pur e
component pr oper t ies needed for flowsheet simulat ion.
Opt ionally, you also can pr ovide vapor pr essur e, viscosit y, and wat er solubilit y
dat a as a funct ion of t emper at ur e for pseudocomponent s. This impr oves t he
accur acy of t he char act er izat ion.
To ent er t hese t emper at ur e-dependent pr oper t ies:
1. Fr om t he Dat a menu, select Component s, t hen PseudoComponent s.
2. On t he Component s PseudoComponent s for m, t her e ar e separ at e sheet s for
Vapor Pr essur e, Viscosit y, and Wat er Solubilit y. Click t he appr opr iat e sheet
for t he t ype of dat a you wish t o ent er .
3. On t he select ed sheet , choose a pseudocomponent fr om t he Component ID list .
4. In t he fr ame below t he Component ID, ent er t he pr oper t y dat a as a funct ion
of t emper at ur e.
5. To ent er dat a for ot her component s, r epeat st eps 3 and 4.
6. To ent er anot her pr oper t y, r epeat st eps 2 t hr ough 4.
32-16 ASPEN PLUS User Guide
Ver sion 10.0
Petroleum
Assays and
Pseudocomponents
About Pseudocomponent Property
Methods
A pseudocomponent pr oper t y met hod is a collect ion of models for est imat ing
pseudocomponent pr oper t ies needed for flowsheet simulat ion. Pseudocomponent
pr oper t ies t hat ar e est imat ed include:
• Molecular weight
• Cr it ical pr oper t ies
• Acent r ic fact or
• Vapor pr essur e
• Liquid molar volume
• Wat er solubilit y
• Viscosit y
• Ideal gas heat capacit y
• Ent halpy of vapor izat ion
• St andar d ent halpy and fr ee ener gy of for mat ion
• Equat ion of st at e pr oper t ies
You can use a pseudocomponent pr oper t y met hod in one of t wo ways:
On sheet Specify a pseudocomponent property method for
Components Petro Characterization Generation
Specifications
Pseudocomponents generated from assays
Components PseudoComponents
Specifications
User-defined pseudocomponents
You can choose fr om five built -in pseudocomponent pr oper t y met hods:
Method Description
API-METH Uses procedures recommended by the American Petroleum Institute (API) Data Book.
COAL-LIQ Uses correlations developed for coal liquids.
ASPEN Based on the API-METH property method, with proprietary AspenTech enhancements for
selected properties. (Default option set)
LK Uses correlations by Lee and Kesler.
API-TWU Based on the ASPEN property method, but uses correlations by Twu for critical properties.
You also can cr eat e your own pseudocomponent pr oper t y met hods. Use your own
pr oper t y met hods in t he same way as t he built -in opt ion set s. For det ails on
cr eat ing your own pseudocomponent pr oper t y met hods, see t he following s ection.
ASPEN PLUS User Guide 32-17
Ver sion 10.0
Chapter 32
Creati ng Pseudocomponent Property
Methods
You can cr eat e your own pseudocomponent pr oper t y met hods by st ar t ing wit h a
built -in met hod, and modifying individual models for differ ent pseudocomponent
pr oper t ies.
ASPEN PLUS pr ovides sever al built -in models for each pseudocomponent pr oper t y.
Or you can supply your own model using a user -supplied subr out ine. See
ASPEN PLUS User Models for instructions on writing this subroutine.
To cr eat e a new pseudocomponent pr oper t y met hod:
1. Fr om t he Dat a menu, select Component s, t hen Pet r o Char act er izat ion.
2. In t he left pane of t he Dat a Br owser window, click t he Pr oper t ies folder .
3. In t he Pet r o Char act er izat ion Pr oper t ies Object Manager , click New.
4. In t he Cr eat e New ID dialog box, ent er an ID (name) for t he new met hod, or
accept t he default ID.
5. Click OK.
6. On t he Basic sheet of t he Pr oper t ies for m for t he new met hod, select one of
t he built -in met hods, by select ing fr om t he Copy All Models Fr om list . The
chosen pr oper t y met hod will be used as a basis for t he new met hod.
The r emaining fields on t he sheet (as well as t he Ther modynamic sheet and
t he EOS sheet ) display t he models used by t he base met hod for each pr oper t y.
7. Use t he r emaining fields on t he Basic sheet , t he Ther modynamic sheet and
t he EOS sheet , t o specify t he pr oper t y models which make up t he pr oper t y
met hod.
Defi ni ng a New Petroleum Property
You can use a new pet r oleum pr oper t y in t he same ways as a pr e-defined
pet r oleum pr oper t y. You can ent er t he cur ve dat a of t his pr oper t y for any assay.
See Ent er ing Pet r oleum Pr oper t y Cur ves, this chapter.
You can define any number of addit ional pet r oleum pr oper t ies t o be used on t he
Pr op-Set s Pr oper t ies sheet and t he Assay/Blend Pr oper t y Cur ves for m.
32-18 ASPEN PLUS User Guide
Ver sion 10.0
Petroleum
Assays and
Pseudocomponents
To define a new pet r oleum pr oper t y:
1. Fr om t he Dat a menu, select Pr oper t ies, t hen Advanced.
2. In t he left pane of t he Dat a Br owser window, click t he User Pr oper t ies folder .
3. In t he User Pr oper t ies Object Manager , click New.
4. In t he Cr eat e New ID dialog box, ent er an ID (name) for t he new pr oper t y, or
accept t he default ID.
5. Click OK.
6. On t he Specificat ions sheet of t he Pr oper t ies Advanced User Pr oper t ies for m,
click t he Assay Cur ve Pr oper t y r adio but t on at t he t op of t he sheet .
7. In t he Assay Cur ve Pr oper t y Fr ame, select a blending met hod fr om t he
choices pr ovided. The default met hod is St andar d Liquid Volume Aver aging.
If you choose t o use a user blending subr out ine, ent er an opt ion code in t he
Blending Opt ion field. See AS PEN PLUS User Models for inst r uct ions on
wr it ing t his subr out ine.
8. In t he Default Pr oper t y Used for Light Ends list , select a pr oper t y t o pr ovide
values for light -ends component s.
9. At t he bot t om of t he sheet , you can choose whet her you want t o ext r apolat e
cur ve dat a t hat does not encompass t he ent ir e composit ion r ange (0-100%).
Ext r apolat ion is t ur ned on by default . To t ur n off t his opt ion, click t he check
box t o deselect it .
10. Click t he Unit s sheet .
11. Click t he appr opr iat e check box t o specify how you want t he unit s conver sion
t o be calculat ed.
12. If you choose t o let ASPEN PLUS per for m t he unit s conver sion, select t he
t ype of unit s in t he Unit s t ype list .
13. If you choose t o per for m t he unit s conver sion in a user subr out ine, ent er a
unit s label in t he Unit s Label field. This label will be used in st r eam r epor t s
and pr oper t y cur ve r esult s.
ASPEN PLUS User Guide 32-19
Ver sion 10.0
Chapter 32
Exami ni ng ADA/PCS Results
ASPEN PLUS pr oduces a var iet y of ADA/PCS r esult s. You can examine
• ADA r esult s
• Pseudocomponent pr oper t y r esult s
Exami ni ng ADA Results
To examine ADA r esult s:
1. Fr om t he Dat a menu, select Component s, t hen Assay/Blend.
2. On t he Assay/Blend Object Manager , select t he assay or blend for which you
want t o display r esult s, and click Edit .
3. In t he left pane of t he Dat a Br owser window, click t he Result s for m beneat h
t he select ed assay or blend.
The Assay-Blend Result s for m appear s, cont aining t hese sheet s:
Sheet Shows
Light Ends Analysis Results of the light ends analysis
Pseudocomp Breakdown Pseudocomponent and light ends breakdown results
Curves Distillation curves and bulk properties results
Blend Fraction (Blends only) Compositions of blends
4. Fr om t he Cur ves sheet , you can gener at e plot s of dist illat ion t emper at ur es
ver sus per cent dist illed. See chapt er 13 for inst r uct ions on gener at ing plot s.
32-20 ASPEN PLUS User Guide
Ver sion 10.0
Petroleum
Assays and
Pseudocomponents
Exami ni ng Pseudocomponent Property Results
To examine pseudocomponent pr oper t y r esult s:
1. Fr om t he Dat a menu, select Component s, t hen Pet r o Char act er izat ion.
2. In t he left pane of t he Dat a Br owser , click t he Result s folder .
The Summar y sheet on t he Component s Pet r o Char act er izat ion Result s for m
displays t he key pr oper t ies for each pseudocomponent in t able for mat .
3. You can gener at e plot s of pseudocomponent pr oper t ies ver sus boiling point s
or any ot her pr oper t y. See Chapt er 13 for inst r uct ions on gener at ing plot s.
y y y y
ASPEN PLUS User Guide Index-i
Ver sion 10
Index
This index cover s all t hr ee volumes of t he
ASPEN PLUS User Guide. Volume 1 cont ains
chapt er s 1 t hr ough 16; Volume 2 cont ains
chapt er s 17 t hr ough 32; Volume 3 cont ains
chapt er s 33 t hr ough 38.
A
Accounting report information 5-7
Accuracy
evaluating of parameters 31-15
Active links 37-19
saving files 37-26
ActiveX automation
using 38-1
Activity coefficient models
binary parameters 8-7
ADA/PCS
about 32-1
Add New Curve 13-15
Adding
components to lists 6-15
text 13-8
Air separation
template 2-18
Algorithms
optimization 22-10
sequencing 17-20
Ambient pressure
changing default 5-6
Analysis
light ends 32-6
Annotations
adding to plots 13-7
specifying text attributes 14-5
Appearance
changing for flowsheets 4-16
Applications
examples 2-29
ASPEN PLUS
and process simulation 2-2
automation server 38-1
document files 15-2
Assay Data Analysis
run type description 2-5
using 32-2
Assays
creating 32-3
creating blends 32-7
Atom numbers 30-7
Attaching images 37-15
Attributes
changing plot 13-9
node 38-10
AttributeType 38-10
AttributeValue 38-10
Automation
about 38-2
accessing column temperature profiles 38-20
clients 38-27
controlling simulation 38-27
error handling 38-3
example 38-24
non scalar data 38-18
tree structure 38-7
using 38-2
Automation server
flowsheet connectivity 38-25
setting up 38-2
using 38-1, 38-2
Axis mapping 13-11
B
Backup files
about 15-3
Batch Operation button 5-21, 5-25
Batch runs 11-1
starting 11-8
status 11-8
Batch stream results 5-21, 5-25
Binary components
databanks search order 16-9
Binary data
generating 31-9
Binary parameters
list of available 8-6
Index-ii ASPEN PLUS User Guide
Ver sion 10
Blends
creating 32-7
specifying 32-9
Blocks
aligning 4-19
attaching images 37-15
changing icons 4-18–4-19
convergence results 12-5, 12-6
creating pressure relief 33-3
finding 4-10
Fortran 19-2, 19-3
IDs 4-17
moving 4-17
moving between sections 4-26
naming 4-13
placing in flowsheet 4-3
reinitializing 20-6, 26-3
renaming 4-13
requesting heating/cooling curves 10-36
resizing icons 4-19
rotating icons 4-18
sensitivity 20-2
transfer 24-2
user defined 17-9
BLOCK-VEC variable type 18-18, 18-28
Bookmarks
using 4-11
Bracketing 17-12
Browse buttons 1-13
Broyden method 17-14
C
Calculations
checking status 11-6
defining order 17-18
iterative 5-12
molar volume 5-15
molecular weight 5-11
Pressure Relief 33-28
prop-set 5-12
reinitializing 5-12
sheet 5-9
stopping 33-26
CFuge
about 10-32
Checking
fortran syntax 19-15
Chemicals template 2-20
CISOLID substream 18-15
ClChng
about 10-29
Client server
file management 15-11
Column profiles
accessing 18-18
Commands
controlling simulations 11-3
Comments
entering 1-23
Compattr-Vec and PSD-Vec variable types to access 18-17
Completeness
checking 4-12
checking flowsheet 4-12
entire flowsheet 2-8, 4-12
flowsheet 4-12
forms 2-8
messages 12-4
status 2-8
Completion status 2-8
checking 12-3
displaying 1-12
forms 2-8
Complex method 17-16, 22-10
Component attributes 6-23
Components
adding to list 6-15
attributes 6-23
Component Data tab 16-9
composition 6-23
concentrations 9-4
conventional 6-11, 6-24
databank 6-5
defining 6-11, 6-14, 6-26
defining groups 6-28
deleting 6-16
electrolyte 6-17
generating required 6-18
groups 6-28
Henry's 6-26
identifying as solids 6-22
IDs 6-17
list 6-15
nonconventional 6-25, 7-23
nondatabank 6-9
properties 7-23
renaming 6-16
search order 16-9
solid 6-14
specifying 6-5, 6-9
supercritical 6-26, 7-16, 8-4
Composition
streams 9-4
ASPEN PLUS User Guide Index-iii
Ver sion 10
Connectivity
changing 4-12
incompleteness 4-12
Constraints
about 22-6
defining 22-6
specifying expression 22-7
Control Panel
about 11-2
messages 12-4
status messages 11-5
viewing 12-4
Control Panel messages 17-25
Controls
commands 11-3
Conventional components
assigning attributes 6-24
defining 6-11
Conventional solids
about 6-22
Convergence
defining blocks 17-9
defining order 17-18
diagnostics 17-25, 17-26
methods 17-10, 17-12
numerical methods 17-5
obtaining final sequence 17-21
optimization 22-2
options 17-3
overriding defaults 22-2
problems 17-12, 17-33
results 12-6, 17-25
sheets 17-3
special options 17-21
specifying parameters 17-3
strategies 17-27
Convergence blocks
results 12-5
Convergence methods
DIRECT 17-12
Conversion formats 16-14
Copy with Format command 37-4
Copying
about 37-2
Copy with Format 37-4
data 37-3
plots 37-14
Crusher
about 10-31
Crystallizer
about 10-30
Cursor
changes 4-2
shapes 4-2
Curves
additional reports for blends 32-9
gravity 32-5
molecular weight 32-5
petroleum property 32-6
viscosity 32-7
Customizing
toolbars 16-5
Cutting and pasting
from applications to ASPEN PLUS 37-10
into other applications 37-7
within ASPEN PLUS 37-6
Cyclone
about 10-31
D
Data
adding curves to plots 13-15
copying 37-3
definition 8-2
deleting from plots 13-16
displaying for plots 13-2
global 14-7
lines 13-9
packages 34-1
pasting 37-5
points 13-16
Data Browser 1-8
finding blocks in flowsheet 4-10
opening 1-8
status indicators 1-12
Data Fit
troubleshooting 23-16
Data Fit regression
defining 23-8
Data Fit results 23-15
Data Regression
about 31-1
accuracy of model parameters 31-15
deviations of measurement 31-10
phase equilibrium 31-5
problems 31-16
property methods 31-3
results 31-16
run type description 2-5
setting up 31-2
Data values
obtaining 38-9
Index-iv ASPEN PLUS User Guide
Ver sion 10
Databanks
about 6-3
components 6-5
molecular weight 5-11
search order 16-9
searching 16-10
viewing list 6-3
Defaults
calculation reinitializing 5-12
changing for plots 13-17
for diagnostic information 5-8
overriding simulation option 5-9
restoring on sheets 1-15
setting 16-6
stream class 4-27, 5-5
system options 5-15
Define sheet
using 18-5, 19-3, 20-3, 21-3, 22-3, 22-7, 23-3
Deleting
objects 34-9
Descriptions
viewing 2-30
Design rules
Pressure Relief 33-11
Design specifications
creating 21-3
Diagnostics
changing level for convergence 17-26
messages 5-8
sheet 5-8
Direct method 17-12
Documents
ASPEN PLUS 15-2
Dot notation
using 38-9
DSTWU
about 10-13
DynamicInput form 33-21
DynamicResults form 33-30
E
Editor
specifying 15-12
ELECNRTL property method 2-21
Electrolyte Wizard
about 6-17
generated electrolyte reactions 6-21
Electrolytes
generated reactions 6-21
rules for modeling 7-19
systems 6-17
template 2-21
Embedded objects are saved as part of a run 37-32
Embedding
objects 37-29, 37-31
Emergency events
describing 33-21
Equations of state
binary parameters 8-6
specifying extrapolation threshold 5-15
Equilibrium reactors
restricting 10-25
Errors
automation 38-3
messages 12-4
ESP
about 10-32
Estimation
binary parameters 30-15
comparing with experimental data 30-21
parameters 30-22
results 16-12, 30-21
temperature dependent properties 30-14
turning off 30-23
Estimation Compare form 30-21
Excel
copying data from 37-10
updating links 37-29
Expert system
using 1-16
Exporting
files 15-9
Extrapolation threshold
equations of state 5-15
F
FabFl
about 10-31
Files
active links 37-26
ASPEN PLUS 15-2
backup 15-3
descriptions 2-30
exporting 15-9
formats 15-2
generating 15-9
history 15-7
importing 15-9
managing 15-11
report 15-6
ASPEN PLUS User Guide Index-v
Ver sion 10
saving 15-8
summary 15-6
types 15-2
with active links 37-27
with embedded objects 37-32
with links 37-28
Fillage
specifying 33-10
Finding
blocks 4-10
Flash Convergence sheet 5-14
Flash specifications
entering 24-6
Flash2
about 10-5
Flashes
specifying global options 5-14
Floating palettes
using 1-7
Flow basis
selecting 5-5
Flowsheet tab 16-15
Flowsheet variables
accessing 18-2
determining between 18-7
identifying 19-3, 20-3, 23-3–23-4
identifying manipulated 21-5
types 18-3
Flowsheets
aligning objects 14-11
attaching objects 14-12
changing layout 4-16
completeness 4-12
connectivity 4-12, 38-25
convergence 17-27
defining 4-2
displaying global data 14-7
embedding objects 37-29
global data 14-7
graphics 14-4
large 4-9
optimization 17-16
printing 14-15
property methods 7-14
recycles 17-2
runs 2-7
saving views 4-11
scrollbars 4-10
sections 4-24, 4-25, 4-26, 4-27, 4-28, 7-14, 9-20, 14-15
sequencing 17-20
Snap to Grid option 14-11
stream tables 14-2
unattaching objects 14-12
viewing 4-9, 4-10
working with large 14-16
zooming 4-9
Forms
definition 1-11
displaying 1-8, 1-11
for entering property parameters 8-11
Fortran
about 19-1
blocks 19-2, 19-3
creating blocks 19-3
entering 19-5, 20-7, 21-6, 22-9
execution time 19-5
hints 19-14
interpreting 19-19
loops 19-6
rules 19-14
specifying execution 19-5
specifying tear variables 19-6
statements 19-4, 20-7, 21-5, 22-9
syntax checking 19-15
user models 19-20
using 19-1
Write Variables 19-6
writing 19-1
Fortran sheet
using 19-5, 20-7, 21-6, 22-9
Free water
calculations 5-6, 7-17
phase 7-17
property method 7-17
G
Gas Processing template 2-17
General method
using 30-7
General tab 16-8
General template 2-11
Global data
controling the display 16-14
customizing 16-13
flowsheets 14-7
Global information
about 5-2
entering 5-3
specifying for flash 5-14
Global property method 7-13
Global settings
changing 5-6, 5-12
Index-vi ASPEN PLUS User Guide
Ver sion 10
GLOBAL stream class 4-27
Global units sets
specifying 5-4
Go Back button 1-14
Go Forward button 1-14
Graphics
adding to flowsheets 14-4
aligning in flowsheets 14-11
Gravity curves
entering 32-5
Grid options
changing 13-13
size 14-12
Grid size 14-12
Groups
method specific functional 30-9
permanent 14-11
specifying 6-27
UNIFAC 6-27
Guidelines
for choosing variables 18-8
H
HAP_UNITCOL attribute 38-17
Heat streams
defining 4-8
results 12-9
Heater model
about 10-7
Heating/cooling curves
requesting 10-36
Help
on parts of the screen 3-5
Henry’s components
defining 6-26
Henry’s Law
parameter requirements 7-16, 8-4
Hetran
about 10-11
Hiding
objects 34-8
History file
about 15-7
copying 15-12
messages 12-4
viewing 12-4
Host computer
changing 11-7
copying history file 15-12
specifying working directory 15-11
HyCyc
about 10-32
Hydrometallurgy template 2-25
I
ID conflicts
resolving 34-3
Ideal property methods 7-2
IHapp object 38-4
Importing
files 15-9
Infinite dilution activity coefficient data
using 30-20
Information
file descriptions 2-30
Initial guesses
using 17-19
Input
dynamic 33-21
specifications 2-7
Input file
editing 11-10
Insert mode 1-8
Inserts
about 34-1
creating 34-2
electrolyte 34-8
importing 34-2
using library 34-8
Interactive runs 11-1, 11-2
Interactively Load Results
changing 11-12
Interoperability
about 37-1
Interpreting
Fortran 19-19
Intervals
particle size distribution 9-23
Ionic reactions
generating 6-17
L
Layout
flowsheet 4-16
Libraries
application examples 2-29
inserts 34-8
Model Library 1-7
stream 35-1
ASPEN PLUS User Guide Index-vii
Ver sion 10
Link container
definition 37-26
Link source
definition 37-26
visibility of applications 37-28
Linking
applications 37-19
Linking results 37-19
Links
saving files 37-26
updating in Excel 37-29
Live data links
about 37-2
LLE data
generating 31-9
Loops
converging 19-6
M
Mass balance only simulations
calculations 9-4
unit operation models 5-10
Material streams
specifying 9-2
Messages
control panel 17-25
diagnostic 5-8
progress 5-8
setting levels 5-8
Method specific functional groups 30-9
MIXED substream 18-13
Model Library
about 1-7
undocking 1-7
Modes
PFD 14-8
Workbook 16-21
Molecular structure
defining 30-7, 30-9
Molecular weight 5-11
Molecular weight curves
entering 32-5
Mouse pointer
changes 4-2
shapes 4-2
Mult
about 10-29
N
Naming options
setting 16-15
specifying 4-13
NC substream 18-16
Newton method 17-15
Next button 1-13
Node attributes
about 38-10
Node objects
tree structure 38-7
Nodes
offspring 38-18
Non scalar data
accessing 38-18
Nonconventional components
attributes 6-25
physical properties 7-23
solids 6-23
Nondatabank components 6-9
Numerical methods
parameters 17-6
specifying 17-5
O
Object Browser 38-3
Object Manager 1-15
Objects
attaching to flowsheets 14-12
collection 38-8
embedding 37-29, 37-31
error handling 38-3
hiding 34-8
IHapp 38-4
revealing 34-9
tree structure 38-7
unattaching 14-12
viewing properties 38-3
Offspring nodes
obtaining 38-18
OLE automation
about 37-1, 37-2
Online applications library 2-29
Optimization
about 22-1
algorithms 22-10
constraints 22-6
convergence 22-2
creating 22-3
Index-viii ASPEN PLUS User Guide
Ver sion 10
problems 17-16
recommendations 22-2
troubleshooting 22-11
Optimization problems 22-2
Options
setting default 16-6
specifying general 16-8
P
Paired scrolling 38-24
Parameter variables
about 18-8
Parameters
activity coefficient 8-7
automatic sequencing 17-5
binary 8-6
definition 8-2
equations of state 8-6
forms 8-11
Henry’s Law requirements 8-4
mass and energy balance 8-3
numerical methods 17-6
requirements 8-2
tear stream selection 17-5
ternary 8-24
Parameters Electrolyte Ternary form 8-24
Particle size distribution
creating 9-23
specifying intervals 9-23
Pasting
about 37-2
ASPEN PLUS data into applications 37-7
data 37-5
from other applications 37-10
plots 37-14
Permanent groups
creating 14-11
PetroFrac
about 2-15, 10-19
Petroleum mixtures
defining 32-1
Petroleum properties
defining 32-18
Petroleum property curves
entering 32-6
Petroleum template 2-14
PFD mode
using 14-8
Pharmaceuticals template 2-24
Phases
specifying valid 5-6
Pipe model
diameters 33-19
Pipe Schedules tables 33-19
Pitzer
ternary parameters 8-24
Place
using 4-22
Plot Text Settings dialog box 13-8
Plot Wizard
using 13-3
Plots
adding text 13-8
annotating 13-7
attaching to blocks 37-14
attaching to flowsheets 37-15
attributes 13-9
axes 13-12
axis mapping 13-11
changing defaults 13-17
changing grid options 13-13
changing properties 13-9
changing text 13-11
comparing results 13-15
copying to other applications 37-14
curves 13-15, 13-16
deleting data 13-16
displaying data 13-2
experimental data 31-11
generating 13-3
legends 13-10
modifying text 13-8
pasting onto flowsheet 37-14
printing 13-17
range of data 13-16
regression results 31-17
scale options 13-12
selecting variables 13-6
titles 13-11
updating 13-14
zooming 13-16
Point Data data sets
creating 23-3
Polar nonelectrolyte systems (diagram) 7-11
Polynomials
adjusting for pressure 8-33
adjusting reference states 8-32
Ports
changing 4-13
Pressure Relief
about 33-2
calculations 33-28
ASPEN PLUS User Guide Index-ix
Ver sion 10
creating block 33-3
devices 33-14
results 33-28
rules 33-11
scenarios 33-3, 33-5
specifying 33-25
stopping calculations 33-26
streams 33-6
venting systems 33-14
Printing
flowsheet sections 4-28, 14-15
flowsheets 14-15
large flowsheets 14-16
plots 13-17
Process flow diagrams
creating 14-9
Process Flowsheet window 1-4, 16-3
about 1-6
Process simulation
about 2-2
Profile Data data sets
creating 23-6
Profile variables
identifying 23-6
Progress
messages 5-8
viewing simulation 11-2
Properties Parameters Pure Components USRDEF-1 form 6-11
Properties PLUS
run type description 2-5
Property Analysis
about 29-2
run type description 2-5
streams 9-10
Property Estimation
run type description 2-5
Property methods
about 7-2
activity coefficient (diagram) 7-12
base 7-21
choosing 7-5
choosing (diagram) 7-10, 7-11, 7-12
data regression 31-3
ELECNRTL 2-21
flowsheet sections 7-14
free water phase 7-17
global 7-13
ideal 7-2
lists of all 7-2
modifying 7-19, 7-20, 7-21
overriding global 7-15
pseudocomponent 2-14, 32-17
specifying for flowsheet section 7-14
specifying local 7-15
Property package
creating 34-7
Property parameters
forms 8-11
requirements 8-2
Prop-set calculations
flash fails 5-12
Pseudocompoents
temperature dependent 32-15
Pseudocomponents
about 32-11
generating 32-12
naming options 32-13
property methods 2-14, 32-17
user defined 32-14
Pseudoproduct streams 4-8, 9-27
Pump model
about 10-27
Pure components
databanks search order 16-9
Pyrometallurgy template 2-26
R
RateFrac
about 10-22
RBatch
about 10-26
Reaction stoichiometry 5-13
Reactive systems
specifying 33-25
Reactors
about 10-24
Read Variables
about 19-5
Recycles
about 17-2
Redrawing
flowsheet with Place and Unplace 4-22
Reference states
adjusting for tabular data 8-32
ionic species 8-5
Regression
formulating case 31-11
problems 31-16
results 16-12, 31-16
specifying parameters 31-13
Regression cases
defining 23-8
Index-x ASPEN PLUS User Guide
Ver sion 10
Reinitializing
about 11-4
Relief devices
specifying 33-14
Reorder Comps button 6-15
Reports
accounting 5-7
exporting 12-10
files 15-6
generating 8-6, 12-9
saving 12-10
specifying options 5-21
stream 5-24
supplementary streams 5-26
viewing 12-11
Resolve ID Conflicts dialog box 34-3
Restoring
defaults on sheets 1-15
Results
Assay Data Analysis 32-19
batch stream 5-21, 5-25
comparing on a plot 13-15
completeness 12-4
copying regression and estimation 16-12
data fit 23-15
data regression 31-16
displaying 12-6
dynamic 33-30
estimation 16-12, 30-21
examining 33-28
formatting stream 12-8
heat and work streams 12-9
linking 37-19
Pressure Relief 33-28
regression 16-12
steady state 33-29
stream 12-6
Summary sheet 11-6
updating plots 13-14
viewing 12-2, 17-25, 33-30
viewing steady state 33-29
Results View tab 16-13
Revealing
objects 34-9
RGibbs
about 10-25
Root finder 5-15
Routes
sheet 7-21
RPlug
about 10-26
RStoic
about 10-24
Rules
Pressure Relief 33-11
Run accounting information 5-7
Run descriptions
specifying 5-7
Run Settings dialog box 11-11
Run Type
changing 5-3
choosing 2-5
Runs
accounting information 5-7
batch 11-8
changing type 5-3
completeness 12-4
completing input specifications 2-7
creating new 2-3, 2-4
descriptions 5-7
flowsheet 2-7
interactive 11-2, 12-9
naming 5-4
saving 15-8
specifying a run description 5-7
types 2-5, 11-1
S
Saving
files 15-8
files with embedded objects 37-32
links 37-26
runs 15-8
Scenarios
dynamic 33-8, 33-12, 33-25
pressure relief 33-3
steady state 33-6
SCFrac
about 10-14
Scrolling
paired 38-24
Secant method 17-12
Sensitivity
blocks 20-2
Sep2
about 10-6
Separators
about 10-4
Sequence
calculation 17-18
Sequencing
problems 17-33
ASPEN PLUS User Guide Index-xi
Ver sion 10
specifying parameters 17-5
Setup forms
accessing 5-2
Setup ReportOptions form 5-21
Setup Simulation Options form
about 5-9
Setup Specifications form
entering global information 5-3
Setup Units Set sheets 5-17
Sheets
definition 1-11
displaying 1-8, 1-11
Simuations
controlling from automation client 38-27
Simulation engine 15-11
running separately 11-9
Simulation Run toolbar 11-3
Simulation status
displaying 1-12
Simulations
commands 11-3
completeness 12-4
deleting objects 1-15
overriding history messages 5-8
reinitializing 11-4
running interactively 11-2
running on host 11-7
selecting flow basis 5-5
types of run 11-1
viewing current 12-2
viewing history 12-4
viewing progress 11-2
viewing status 11-5
Snap to Grid option 14-11, 14-12
Solids
conventional 6-22
defining 6-14
identifying 6-22
nonconventional 6-23
Solids templates 2-27
Special data packages 34-1
Specialty Chemicals template 2-22
Specifications
creating 21-3
design 17-2
flash 24-6
thermodynamic condition 9-3
SQP convergence method 17-16
SQP method 22-10
Standalone
runs 11-9
Standard deviation
definition 23-5, 23-8
Starting
new run 2-4
Startup tab 16-19
State variables
specifying 9-2
Status
indicators 1-12
messages 11-5
SteadyStateResults form 33-29
Stoichiometry
mass balance checking 5-13
Stream libraries
about 35-1
creating 35-2
modifying 35-2
StreamClass form 9-21
Streams
accessing 18-12
analysis types 9-10
analyzing properties 9-11
changing ports 4-13
classes 4-27, 5-5, 9-17, 9-18, 9-19, 9-20, 9-21
composition 9-4
copying 24-3
displaying properties interactively 9-11
heat and work 4-8
IDs 4-22
including in report 5-24
moving 4-20
moving corners 4-21
moving segments 4-21
placing on flowsheet 4-5
property analysis 9-10
pseudoproduct 4-8, 9-27
reinitializing 20-6, 26-4
renaming 4-13
reports 5-24, 5-26
rerouting 4-22
results 12-6, 12-8, 12-9
specifying 9-2, 9-3, 9-21, 33-6
tables 14-2
thermodynamic conditions 9-3
types 1-7
work 9-25
STREAM-VEC 18-12
STRLIB
about 35-2
commands 35-4
running in batch mode 35-3
running interactively 35-3
Subsreams
Index-xii ASPEN PLUS User Guide
Ver sion 10
copying 24-4
Substreams
accessing 18-12
creating 9-19, 9-21
defining 9-21
modifying 9-19
Summary files 15-6
Supercritical components
Henry’s law 7-16, 8-4
parameter requirements 8-4
SUSTRM-VEC 18-12
Symbols
definition 1-12
explaning status 1-12
System options
overriding defaults 5-15
Systems sheet 5-15
T
Table Format Files
about 36-1
location 36-2
selecting 12-8
Tabular data
adjusting for pressure 8-33
adjusting reference states 8-32
entering 8-29
Tabulate sheet
using 20-5
Tear convergence
parameters 17-3
specifying parameters 17-3
Tear Convergence sheet 17-4
Tear Specifications sheet
about 17-7
Tear streams
convergence 17-7
initial estimates 17-8
Tearing
specifying parameters 17-5
Temperature
specifying limits for flash 5-14
Templates
about 2-4
Air Separation 2-18
Chemicals 2-20
choosing 2-4
creating your own 16-22
Electrolytes 2-21
Gas Processing 2-17
General 2-11
Hydrometallurgy 2-25
Petroleum 2-14
Pharmaceutical 2-24
Pyrometallurgy 2-26
Solids 2-27
Specialty Chemicals 2-22
Ternary parameters 8-24
Text
adding 13-8
adding to plots 13-7
changing 13-8
modifying 13-8
Text editor
specifying 15-12
TFF
about 36-1
choosing 12-8
location 36-2
Thermodynamic condition specifications 9-3
Toolbars
available 16-4
customizing 16-4
default 1-5
description 1-5
moving 16-5
Simulation Run 11-3
Tools Options Startup tab 16-19
Transfer blocks
creating 24-2
defining 24-2
specifying execution 24-4
Tree structure
about 38-5
automation interface 38-7
dot notation 38-9
Variable Explorer 38-5
Troubleshooting
convergence problems 17-33
Data Fit 23-16
ID conflicts 34-3
optimization 22-11
sequence problems 17-33
Types
of run 11-1
of stream analysis 9-10
U
UNIFAC groups
specifying 6-27
ASPEN PLUS User Guide Index-xiii
Ver sion 10
Unit operation blocks
specifying 10-34
Unit operation models
in mass balance only runs 5-10
placing in flowsheet 4-3
selecting 1-7
Unit Sets form 5-16
Unit Table
about 38-15
Units of measure
about 5-17
changing 38-17
user-defined 5-16
viewing 5-17
Units sets
defining your own 5-17–5-18
example of defining 5-19
viewing 5-17
UnitString property
using 38-14
Unplace
using 4-22
User Defined Component Wizard
opening 6-10
User models
types 19-20
V
Valid phases
changing 5-6
ValueForUnit property 38-15
ValueType property 38-9
Variable Definition dialog box 18-5, 19-3, 20-3, 21-3, 22-3, 22-7,
23-3
Variable Explorer
about 38-5
example of using 38-6
using 38-5, 38-6
Variables
accessing 18-2
block 18-18, 18-28
choosing 18-8
defining 18-5, 19-3, 20-3, 21-3, 22-3, 22-7, 23-3
determining between 18-7
identifying 19-3, 20-3, 23-3–23-4
identifying manipulated 21-5
manipulated 20-4
parameter 18-8
profile 23-6
PSD-Vec 18-17
selecting for plots 13-6
specifying 18-5, 19-3, 20-3, 21-3, 22-3, 22-7, 23-3
tabulated 20-5
types 18-3
vector 18-12, 18-19
Vary sheet 21-5
using 20-4
Vectors
block 18-18
variable types 18-12
Venting systems
specifying 33-14
Venturi scrubbers
about 10-32
Vessel Neck
specifying 33-18
Viewing
flowsheets 4-9, 4-11
forms and sheets 1-8
Views
bookmarks 4-11
Viscosity curves
entering 32-7
Visual Basic
about 37-1
VLE data
generating 31-9
Vscrub
about 10-32
W
Warnings
requesting 5-13
Wegstein convergence method 17-10
What's This button 3-5
Work streams
defining 4-8
results 12-9
specifying 9-25
Workbook mode 16-21
Working directory
specifying 15-11
Workspace 1-4
Write Variables
about 19-5
Index-xiv ASPEN PLUS User Guide
Ver sion 10

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