Aspen Custom Modeler 2004.

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Polymer Simulations with Polymers Plus

Who Should Read this Guide

This guide contains reference information for Polymers Plus, a layered product of Aspen Custom Modeler. Polymers Plus provides additional functionality to the properties package, Properties Plus, enabling polymers to be fully characterized in Aspen Custom Modeler models.

Who Should Read this Guide

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Contents
INTRODUCING ASPEN CUSTOM MODELER ....................................................... 6 1 USING POLYMERS PLUS .............................................................................. 7
Open the Polymer Library ..................................................................................... 7 Create Polymer Simulations .................................................................................. 7 Characterize Polymers ......................................................................................... 8 Build Flowsheets using Polymer Library Models ........................................................ 8 Define Polymer Flowsheet Specifications................................................................. 9 Run Polymer Simulations...................................................................................... 9 View Polymer Simulation Results ........................................................................... 9 Characterize Ziegler Natta Applications ..................................................................... 10

2 POLYMER DYNAMIC MODELING REFERENCE ............................................. 11
Polymer Characterization in Aspen Custom Modeler .................................................... 11 Characterizing Polymer Streams.......................................................................... 11 Using Polymer Sets ........................................................................................... 12 Defining Polymer Stream Types ............................................................................... 15 Using Polymer Property Procedures .......................................................................... 16 Aspen Custom Modeler Property Procedures for Polymer Systems ............................ 16 Using Polymer Reaction Kinetics Procedures............................................................... 18 pReactionp Inputs ............................................................................................. 18 pReactionp Outputs ........................................................................................... 19 pReactionpzn Inputs .......................................................................................... 19 pReactionpzn Outputs........................................................................................ 20 Developing Polymer Models ..................................................................................... 20 Using PolymerPort for Polymer Streams................................................................ 21 Calling Polymer Property Procedures .................................................................... 21 Using Polymer Attribute Conservation Equations .................................................... 21 Calling Polymer Kinetic Procedures ...................................................................... 22

3 DYNAMIC POLYMER APPLICATIONS .......................................................... 23
Controllers ............................................................................................................ 23 PIController...................................................................................................... 23 Heaters ................................................................................................................ 25 HeaterP ........................................................................................................... 25

Contents

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Heater ............................................................................................................. 26 Mixers and Splitters................................................................................................ 26 MixerP ............................................................................................................. 26 MixerSS ........................................................................................................... 28 FSplitP............................................................................................................. 28 FSplit .............................................................................................................. 29 Polymer Procedure Types ........................................................................................ 29 Pact_Coeff_LiqP ................................................................................................ 30 Pcp_Mass_LiqP ................................................................................................. 30 Pdens_Mass_LiqP .............................................................................................. 31 Penth_Mass_LiqP .............................................................................................. 32 PflashP ............................................................................................................ 32 Pflash3P .......................................................................................................... 33 Pfuga_LiqP ....................................................................................................... 34 PkllValuesP....................................................................................................... 35 PkValuesP ........................................................................................................ 36 PMolWeights_Seg.............................................................................................. 36 PMolWeights_Seg Input Variable Types ................................................................ 36 Pvisc_LiqP........................................................................................................ 37 Reactors ............................................................................................................... 37 Overview of Reactors......................................................................................... 37 CSTR2P ........................................................................................................... 38 CSTRP ............................................................................................................. 39 MCSTRP........................................................................................................... 40 Polymer Library Reference....................................................................................... 42 Summary of Polymer Library Models .................................................................... 42 Separators and Flashes........................................................................................... 42 Overview of Separators and Flashes..................................................................... 42 Sep2P ............................................................................................................. 42 Sep2 ............................................................................................................... 43 FlashP ............................................................................................................. 44 FlashSSP.......................................................................................................... 45 FlashSS ........................................................................................................... 46 Stream Types ........................................................................................................ 46 PolymerStream ................................................................................................. 47 MoleToPolymer ................................................................................................. 48 PolymerToMole ................................................................................................. 49 MoleStream...................................................................................................... 49

4 POLYMERS PLUS EXAMPLES ...................................................................... 51
Overview of Examples ............................................................................................ 51

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NYLON6 Example Description................................................................................... 51 Setting Up the Interface for the Nylon Example ..................................................... 51 Running the NYLON6 Example............................................................................. 52 Polystyrene Example Description .............................................................................. 52 Setting Up the Interface for the Polystyrene Example ............................................. 52 Running the Polystyrene Example........................................................................ 53 SAN Example Description ........................................................................................ 53 Setting Up the Interface for the SAN Example ....................................................... 53 Running the SAN Example .................................................................................. 54 Polypropylene Example Description........................................................................... 54 Setting Up the Interface for the Polypropylene Example.......................................... 54 Running the Polypropylene Example .................................................................... 55 HDPE Example Description ...................................................................................... 55 Setting Up the Interface for the HDPE Example ..................................................... 56 Running the HDPE Example ................................................................................ 56

GENERAL INFORMATION............................................................................... 57
Copyright.............................................................................................................. 57 Related Documentation........................................................................................... 59

TECHNICAL SUPPORT.................................................................................... 60
Online Technical Support Center .............................................................................. 60 Phone and E-mail................................................................................................... 61

INDEX ........................................................................................................... 62

Contents

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Introducing Aspen Custom Modeler

Aspen Custom Modeler (ACM) is an easy-to-use tool for creating, editing and re-using models of process units. You build simulation applications by combining these models on a graphical flowsheet. Models can use inheritance and hierarchy and can be re-used directly or built into libraries for distribution and use. Dynamic, steady-state, parameter estimation and optimization simulations are solved in an equation-based manner which provides flexibility and power. ACM uses an object-oriented modeling language, editors for icons and tasks, and Microsoft Visual Basic for scripts. ACM is customizable and has extensive automation features, making it simple to combine with other products such as Microsoft Excel and Visual Basic. This allows you to build complete applications for non-experts to use.

Introducing Aspen Custom Modeler

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1 Using Polymers Plus

Open the Polymer Library
The polymer library contains all the polymer models and streams. You must open the library before you can build a polymer flowsheet. To open the library: 1 2 From the File menu, click Open Library. Navigate to the delivered library directory at C:\Program Files\AspenTech\AMSystem 12.1\Lib and select Polymer Library.

Note: You can automatically load the polymer library each time you start the Aspen Custom Modeler application by using the Libraries tab on the Settings dialog.

Create Polymer Simulations
The steps for creating and running a polymer simulation are: 1 2 3 Make sure you have a complete Aspen Plus / Polymers Plus model, with results. Open the polymer library if you have not already opened it. Initialize the component properties by supplying a reference to the appdf file generated by Aspen Plus. You will be prompted to do this when you try to edit a component list. Create a Component List containing the polymer. Complete the polymer property options that characterize the polymer. Create the flowsheet. Connect the polymer models with polymer streams. For more information on polymer models and polymer streams, see the Polymer Library Reference. Define the flowsheet specifications by using the specification form of each block and feed stream or using Variable Find to provide values for all the fixed and initial variables. Perform an initialization run, and then perform a steady-state or dynamic run.

4 5 6 7

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10 View the simulation results.

Characterize Polymers
For each component list containing a polymer, you must provide additional information characterizing the polymer. To do this: 1 2 Edit the physical properties options for the component list. Specify the following physical property options:
Details
The polymer specified in Aspen Plus / Polymers Plus file is automatically used in Aspen Custom Modeler. Note Only one polymer component is supported for each flowsheet. You are provided with the list of conserved polymer attributes specified in the Aspen Plus / Polymers Plus file. You can select all of these attributes, or a subset. Tip Select the class 2 (conserved) attributes carefully. Minimize these attributes where possible. For example, do not include unnecessary higher moments, or branching moments if they are not part of the kinetics. This will improve the performance and convergence of the Aspen Custom Modeler model. Polymer Segments You are provided with the list of polymer segments specified in the Aspen Plus / Polymers Plus file. You can select all of these attributes, or a subset.

Option
Polymer Name

Polymer Attributes

Build Flowsheets using Polymer Library Models
To build flowsheets using polymer library models: 1 2 Place the blocks and streams as usual. For all streams that contain polymers or catalysts (Ziegler Natta applications) use the stream type PolymerStream. Because the polymer library models assume vapor streams do not contain polymer, for all streams that connect vapor products to non-polymer models, such as those in Aspen Dynamics, use the general stream type, Connection.
For
All polymer streams Vapor product streams

Use this stream type
PolymerStream Connection

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Define Polymer Flowsheet Specifications
To define polymer flowsheet specifications: 1 After you have built the flowsheet, use Variable Find to list all variables that have the specification Fixed and Initial. Select all of these variables and create a table. This provides a list of required input variables for all blocks and streams. Although default values are provided for all variables, you must replace the default values with correct specification values. These can be pasted into the table from results cut from the Aspen Plus results tables. You may change the specification of variables from Fixed or Initial to Free, so that the overall number of specs for the problem is underspecified. This enables you to choose different variables to Fixed or Initial. Alternatively, you may use the Specification form associated with each block and feed stream to provide the values to the variables or to change their specs.

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Run Polymer Simulations
To run polymer simulations: 1 2 3 Specify all of the initial specification values. Perform an initialization run. Perform a steady-state or dynamic run.

Note: Whether your goal is to perform a dynamic simulation starting from non-steady-state conditions, or to perform a steady-state run from which you intend to disturb the process, always specify all of the initial specification values and perform an initialization run first. The values you enter for the initial specifications can be steady-state values taken from the Aspen Plus / Polymers Plus simulation, or non-steady-state values from the plant or at the start of a batch. Setting values for all the Initial variables and performing an Initialization run first is the best convergence strategy to use with Aspen Custom Modeler because it breaks the equations down into the smallest blocks. For more information, see How to Access Decomposition Information.

View Polymer Simulation Results
You can view results in two ways: • • View results for blocks and streams. View results as flowsheet plots.

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Set PolymerStream parameter DerivedAttributes to Yes and PolymerStream calculates all the derived (class 0) polymer attributes. Tip: Every block and stream in the Flowsheet has a Results form for viewing the results.

Characterize Ziegler Natta Applications
For Ziegler Natta applications, in addition to the standard polymer characterizations, specify:
Option
Catalyst Name

Details
The catalyst specified in Aspen Plus / Polymers Plus file is automatically used in Aspen Custom Modeler. Note: Only one catalyst component is supported for each flowsheet. You are provided with the list of conserved catalyst attributes specified in the Aspen Plus / Polymers Plus file. You can select all of these attributes, or a subset.

Catalyst Attributes

The number of catalyst sites that were specified for the catalyst in the Aspen Plus model are automatically used in Aspen Custom Modeler. To open the Specification form: 1 2 3 In the Flowsheet window, click a block or feed stream you would like to specify and then click the right mouse button. Point to Forms, then click Specification. Use the table to provide your specification.

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2 Polymer Dynamic Modeling Reference

Polymers Plus is a layered product of Aspen Custom Modeler. It provides additional functionality to the properties package, Properties Plus, enabling polymers to be fully characterized in Aspen Custom Modeler models. Polymers Plus functionality is provided through additional procedures that may be called from models. The polymer components are characterized by additional stream attributes that are the moments of the polymer distribution. These attributes are conserved in the Aspen Custom Modeler models using additional polymer conservation equations in the model. The additional features that support dynamic polymer modeling are procedures to: • • • Calculate physical properties of polymer solutions. Perform flash calculations for polymer systems. Determine rates of polymerization reactions.

Polymer characterization is handled locally using additional stream attributes and conservation equations in the model. When using Polymers Plus with Aspen Custom Modeler, you also have access to all of the features of Properties Plus for Aspen Custom Modeler.

Polymer Characterization in Aspen Custom Modeler
To use polymer characterization in Aspen Custom Modeler, you need to understand • • Characterizing polymer streams. Using polymer sets.

Characterizing Polymer Streams
The component list in a polymer stream includes one or more components that are polymer components. Aspen Custom Modeler supports only one polymer component. The molecular weight distribution of the polymer is

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described by additional attributes carried in the stream. These attributes are the moment averages of the molecular weight distribution. The polymer attributes depend on the polymer application involved. For example, step growth applications (polyester, nylon) do not support second or higher moments, and Ziegler Natta applications (HDPE, PP) have multiple catalyst sites with different polymer growing at different sites. Therefore, it is necessary to use a polymer stream structure that will serve these different applications. The polymer stream structure consists of the usual stream variables (flow, temperature, pressure, composition, and enthalpy) plus four vectors for Ziegler-Natta (ZN) applications and two vectors for non-ZN applications. These six vectors range from one dimension to three dimensions, with each dimension indexed by a set. For more information on sets, see Using Polymer Sets. For non-ZN applications, the four ZN vectors will exist, but the sets and therefore the vectors will be empty. Polymer models and streams all use mass basis for their flows, compositions, holdups, and specific enthalpies. In Aspen Custom Modeler, stream variables are defined by port types. You can view the port type defining the polymer stream, PolymerPort, from the explorer.

Using Polymer Sets
As described in Characterizing Polymer Streams, the conserved polymer attributes are carried in the polymer streams by six vectors. These vectors are:
Vector Name
PolScalar(Atts) PolSeg(Segments,SegAtts) PolSite(Sites,SiteAtts) PolSiteSeg(Segments,Sites, SiteSegAtts) CatScalar(CatAtts) CatSite(Sites,CatSiteAtts)

Description
Polymer scalar attributes Polymer segment attributes Polymer site attributes Polymer site segment attributes Catalyst scalar attributes Catalyst site attributes

These are single or multi-dimensional arrays indexed over the sets defining the attributes, (Atts, SegAtts, SiteAtts, SiteSegAtts, CatAtts and CatSiteAtts) the set of segments (Segments) and the set of sites (Sites).

Atts Attribute Set
The Atts attribute set is a list of composite polymer conserved attributes that are scalars, that is, they are not for segments or sites. The complete list of possible Atts, with the corresponding Aspen Custom Modeler scaled unit of measurement is:
Attribute
zmom

Description
Zeroth moment

Units
mol/kg

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smom tmom lcb scb lsmom

Second moment Third moment Long chain branches Short chain branches Second moment of live polymer

kmol/kg Mmol/kg mol/kg mol/kg mol/kg

This set of all possible Atts is defined in the polymer library as a global stringset, AttSet. The set Atts is derived by intersecting the set of attributes selected on the Properties Options menu, POLY-ATT, with the global set AttSet. You can find examples of this intersection and how to access POLYATT in all polymer models. Note: The Atts attribute set is used for free radical and step growth polymers only . It is not used for Ziegler Natta polymers, which always require site vectors, in which case Atts is empty.

SegAtts Attribute Set
The SegAtts attribute set is a list of composite polymer conserved attributes that require a segment identifier, but not a site identifier. The complete list of all possible SegAtts, with the corresponding Aspen Custom Modeler scaled unit of measurement is:
Attribute
sflow leflow lsflow

Description
Segment flow (first moment) Live end segment flow (zeroth moment) Live segment flow (first moment)

Units
mol/kg mmol/kg mmol/kg

This set of all possible SegAtts is defined in the polymer library as a global stringset, SegAttSet. The set SegAtts is derived by intersecting the set of attributes selected by the user on the Properties Options menu, POLY-ATT, with the global set SegAttSet. You can find examples of this intersection and how to access POLY-ATT in all polymer models. Note: The SegAtts attribute set is only used for free radical and step growth polymers. It is not used for Ziegler Natta polymers, which always require site vectors, in which case SegAtts is empty.

SiteAtts Attribute Set
The SiteAtts attribute set is a list of site-based polymer conserved attributes which require a site identifier, but not a segment identifier. The complete list of possible SiteAtts, with the corresponding Aspen Custom Modeler scaled unit of measurement is:
Attribute
Szmom Ssmom

Description
Site-based zeroth moment Site-based second moment

Units
mol/kg kmol/kg

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Stmom Slcb Sscb Lssmom

Site-based third moment Site-based long chain branches Site-based short chain branches Site-based second moment of live polymer

Mmol/kg mol/kg mol/kg mol/kg

This set of all possible SiteAtts is defined in the polymer library as a global stringset, SiteAttSet. The set SiteAtts is derived by intersecting the set of attributes selected on the Properties Options menu, POLY-ATT, with the global set SiteAttSet. You can find examples of this intersection and how to access POLY-ATT in all polymer models. Note: The SiteAtts attribute set is used only for Ziegler Natta polymers, which always require site vectors. It is not used for free radical and step growth polymers, which cause the SiteAtts attribute set to be empty.

SiteSegAtts Attribute Set
The SiteSegAtts attribute set is a list of site-based polymer conserved attributes that require a segment identifier. The complete list of possible SiteSegAtts, with the corresponding Aspen Custom Modeler scaled unit of measurement is:
Attribute
ssflow lseflow lssflow

Description
Site-based segment flow (first moment) Site-based live end segment flow (zeroth moment) Site-based live segment flow (first moment)

Units
mol/kg mmol/kg mmol/kg

This set of all possible SiteSegAtts is defined in the polymer library as a global stringset, SiteSegAttSet. The set SiteSegAtts is derived by intersecting the set of attributes selected on the Properties Options menu, POLY-ATT, with the global set SiteSegAttSet. You can find examples of this intersection and how to access POLY-ATT in all polymer models. Note: SiteSegAtts is used only for Ziegler Natta polymers, which always require site vectors. It is not used for free radical and step growth polymers, which cause the SiteSegAtts attribute set to be empty.

CatAtts Attribute Set
The CatAtts attribute set is a list of catalyst conserved attributes which are scalars, that is, they are not for sites. The complete list of all possible CatAtts, with the corresponding Aspen Custom Modeler scaled unit of measurement is:
Attribute
cpsflow

Description
Flow of catalyst potential sites

Units
mmol/kg

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cdsflow

Flow of catalyst dead sites

mmol/kg

This set of all possible CatAtts is defined in the polymer library as a global stringset, CatAttSet. The set CatAtts is derived by intersecting the set of catalyst attributes selected on the Properties Options menu, CATA-ATT, with the global set CatAttSet. You can find examples of this intersection and how to access CATA-ATT in all polymer models. Note: CatAtts is used only for Ziegler Natta polymers, which always require catalyst state attributes if reactions are occurring. It is not used for free radical and step growth polymers, which cause the CatAtts attribute list to be empty.

CatSiteAtts Attribute Set
The CatSiteAtts attribute set is a list of catalyst conserved attributes which are for sites. The complete list of all possible CatSiteAtts, with the corresponding Aspen Custom Modeler scaled unit of measurement is:
Attribute
cvsflow cisflow

Description
Flow of catalyst vacant sites Flow of catalyst inhibited sites

Units
mmol/kg mmol/kg

This set of all possible CatSiteAtts is defined in the polymer library as a global stringset, CatSiteAttSet. The set CatSiteAtts is derived by intersecting the set of catalyst attributes selected on the Properties Options menu, CATA-ATT, with the global set CatSiteAttSet. You can find examples of this intersection and how to access CATA-ATT in all polymer models. Note: The CatSiteAtts attribute set is used only for Ziegler Natta polymers, which always require catalyst state attributes if reactions are occurring. It is not used for free radical and step growth polymers, which cause the CatSiteAtts attribute set to be empty.

Defining Polymer Stream Types
Polymer stream variables are created when you place a block on a flowsheet. (The block is a polymer model instance, and the polymer models contain the polymer port, PolymerPort, which creates the variables.) When you connect blocks with streams using the generic stream type, Connection, the stream variables in each connecting port become equivalenced. The polymer library stream type, PolymerStream, is a model that provides alternative specifications and results, without which you would only see the polymer stream conserved attributes. PolymerStream provides fixed variables for feed streams, such as ZMOM, SFLOW, SMOM, TMOM, and so on.

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PolymerStream also provides polymer result variables when Parameter DerivedAttributed is set to Yes.

Using Polymer Property Procedures
This section describes additional features that are provided by Polymers Plus to support physical property and flash calculations for mixtures containing polymers. For mixtures that do not contain polymers, you can use Properties Plus to calculate properties and perform flash calculations. Polymers Plus contains special property models for calculating the following properties of polymer solutions: • • • • Activity coefficients Molar volume Enthalpy Viscosity

Polymers Plus also contains additional procedures to enable phase equilibrium calculations: • • Kvalues (VLE and LLE) Flash (two- and three-phase)

For each existing Properties Plus (non-polymer) procedure, an additional procedure is provided to calculate the same property or flash for polymer systems. The name of the polymer procedure is the same as the non-polymer procedure, but with a "p" at the end.

Aspen Custom Modeler Property Procedures for Polymer Systems
The procedures available for Polymers Plus are listed in the following table. For more detailed information on each procedure type, click the following links.
Procedure
Pact_coeff_liqp Pcp_mass_liqp Pdens_mass_liqp Penth_mass_liqp Pflashp Pflash3p Pfuga_liqp Pkllvaluesp Pkvaluesp Pmolweights_seg

Description
Liquid molar component activity coefficients Liquid mass specific heat capacity Liquid mass density Liquid mass specific enthalpy 2-phase flash 3-phase flash Liquid molar component fugacity coefficients Liquid/liquid mass equilibrium k values Vapor/liquid mass equilibrium k values Segment molar weights

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Pvisc_liqp

Liquid viscosity

The main differences between polymer and non-polymer property procedures, are: • • The polymer characterization information is passed to the polymer procedure. The compositions passed are mass fractions, instead of mole fractions. (This is for consistency with the polymer characterization methods).

Polymer Characterization Information
The characterization information passed to the polymer procedure, along with the Aspen Custom Modeler scaled units of measurement, is:
Polymer Characterization Information
Composite polymer zeroth moment Composite polymer segments Composite polymer second moment Composite polymer third moment

Units
mol/(kg of polymer) mol/(kg of polymer) Kmol/(kg of polymer) Mmol/( kg of polymer)

You do not need any special polymer procedures for vapor phase properties because the polymer is assumed to be non-volatile, and therefore will not exist in the vapor phase. You can use the standard property procedures for vapor phase properties.

Conversion of Mole Based Properties
Molar properties are based on an apparent molecular weight for polymer defined in the Aspen Plus input file, not on the true MW of the polymer. To convert molar properties to a mass basis, the average molecular weight of the mixture using the constant reference MW for polymer must be used. This average MW is easily determined by calling the standard non-polymer molweight procedure, with the liquid mole fraction vector as input. The liquid mole fractions can be calculated using the following equation: Where: Xm Av MW X = Mass fractions vector = Average MW using constant reference for polymer. This can be calculated using procedure "pmolweight" = Mole fractions vector

Mwc = Molecular weights vector with constant reference value for polymer from procedure PMolWeights For more detailed information on each polymer procedure type, see Polymer Procedure Types.

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Using Polymer Reaction Kinetics Procedures
Two reaction procedures are provided: • • pReactionp (for free radical and step growth applications). pReactionpzn (for Ziegler Natta applications).

pReactionp Example
call (Ri, RPolScalar, RPolSeg) = pReactionp (Out_L.T, Out_L.P, Out_L.zm, Out_L.PolScalar, Out_L.Polseg, reactions)

pReactionpzn Example
call (Ri, RPolSite, RPolSiteSeg, RCatScalar, RCatSite) = pReactionpzn (Out_L.T, Out_L.P, Out_L.zm, Out_L.Polsite, Out_L.PolSiteSeg, Out_L.CatScalar, Out_L.CatSite, reactions)
The inputs to both procedures are the polymer stream variables and a set of reaction paragraph identifiers stored in the vector "reactions". The outputs are the component mass rates and the attribute rates. Click the following links to display tables that provide details of inputs and outputs, including units of measurement.

pReactionp Inputs
The inputs for the pReactionp reaction procedure are:
Input
T P Xm(componentlist) PolScalar(Atts)

Description
Temperature Pressure Component mass fraction array Array of scalar attributes indexed over the set, Atts, which lists the conserved scalar attributes in your application Two-dimensional array of the segment based attributes indexed over the list of "Segments" and the list of segment attributes conserved in the user's application. Array of reaction IDs indexed over integerset [1:NRP], where NRP is the

Attribute

Units
C bar –

"zmom" "smom" "tmom" "lcb" "scb" "lsmom" "sflow" "lsflow" "leflow"

mol/kg kmol/kg Mmol/kg mol/kg mol/kg mol/kg mol/kg mmol/kg mmol/kg

PolSeg(Segments, SegAtts)

Reactions([1:NRP])

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total number of polymer reactions

pReactionp Outputs
The outputs for the pReactionp reaction procedure are:
Output
Ri(componentlist)

Description
Rate of reaction of components (-ve means component is consumed in reaction) Rate of change of the scalar attributes

Attribute

Units
kg/m3/hr

RPolScalar(Atts)

"zmom" "smom" "tmom" "lcb" "scb" "lsmom" "sflow" "lsflow" "leflow"

mol/m3/hr kmol/m3/hr Mmol/m3/hr mol/m3/hr mol/m3/hr mol/m3/hr mol/m3/hr mmol/m3/hr mmol/m3/hr

RPolSeg(Segments, SegAtts)

Rate of change of the segment based attributes

pReactionpzn Inputs
The inputs for the pReactionpzn reaction procedure are:
Input
T P Xm(componentlist) PolSite(Sites, SiteAtts)

Description
Temperature Pressure Component mass fraction array ZN polymer site attributes, not including segment based attributes. The array of attributes is indexed over two sets: the integer set of sites [1:nsites] and "SiteAtts", which lists the conserved site attributes in the user's application ZN segment based site attributes. The array is indexed over three sets: the integer set of sites [1:nsites], the list of "Segments" and the "SiteSegAtts", which lists the conserved site segment attributes in the user's application ZN catalyst scalar attributes, i.e. those which relate to all sites. Indexed over the set "CatAtts" which is the user's list of conserved catalyst scalar attributes. ZN catalyst site based

Attribute

Units
C bar -

"szmom" "ssmom" "stmom" "slcb" "sscb" "lssmom"

mol/kg kmol/kg Mmol/kg mol/kg mol/kg mol/kg

PolSiteseg(Segments, Sites,SiteSegAtts)

"ssflow" "lssflow" "lseflow"

mol/kg mmol/kg mmol/kg

Catscalar(CatAtts)

"cpsflow" "cdsflow"

mmol/kg mmol/kg

Catsite(Sites,

"cvsflow"

mmol/kg

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CatSiteAtts)

attributes. This is a twodimensional array indexed over the integerset of catalyst sites, [1:nsites] and "CatSiteAtts", which is the user's list of conserved catalyst site attributes. Array of reaction IDs indexed over integerset [1:NRP] where NRP is the total number of polymer reactions

"cisflow"

mmlbmol/ lb

Reactions([1:NRP])

pReactionpzn Outputs
The outputs for the pReactionp reaction procedure are:
Output
Ri(componentlist)

Description
Rate of reaction of components (-ve means component is consumed in reaction) Rate of change of the site attributes

Attribut e

Units
kg/m3/hr

RPolSite(Sites,SiteAtt s)

"szmom" "ssmom" "stmom" "slcb" "sscb" "lssmom" "ssflow" "lssflow" "lseflow" "cpsflow" "cdsflow" "cvsflow" "cisflow"

mol/m3/hr kmol/m3/hr Mmol/m3/hr mol/m3/hr mol/m3/hr mol/m3/hr mol/m3/hr mmol/m3/hr mmol/m3/hr mmol/m3/hr mmol/m3/hr mmol/m3/hr mmol/m3/hr

RPolSiteSeg(Segment s, Sites, SiteSegAtts) RCatScalar(CatAtts) RCatSite(Sites, CatSiteAtts)

Rate of change of the segment based attributes Rate of change of the catalyst scalar attributes. Rate of change of the catalyst site based attributes.

Developing Polymer Models
The differences between polymer models and non-polymer models are that in polymer models: • • • • PolymerPort type is used for polymer streams. Polymer property procedures are called for polymer phase mixture. Polymer attribute conservation equations are used. For reactors, polymer kinetic procedures are called.

This section describes each of these characteristics in detail, enabling you to develop new polymer models.

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Using PolymerPort for Polymer Streams
For each port in the model which may contain polymer, the port type called PolymerPort must be used. Ports which will never contain polymer must use MaterialPort. PolymerPort contains the polymer attribute vectors and stream variables that are on a mass basis. This provides meaningful values for polymer mixtures and input arguments to polymer property and reaction procedures, which are also mass basis. MaterialPort contains only the stream variables on a mole basis, consistent with the non-polymer Properties Plus procedures, which all use mole basis stream variables for their input arguments.

Calling Polymer Property Procedures
For the polymer phase only, all procedure calls for rigorous physical properties must use the Polymers Plus version of the property procedure. For more information on using polymer property procedures, see Using PolymerPort for Polymer Streams. For details of individual procedures, see the Polymer Library Reference, Polymer Procedure Types. The polymer characterization information is passed to the polymer procedure using the composite moments of the polymer. These input arguments to the property procedures are fixed, and do not depend upon your choice of polymer attributes. The polymer attribute stream vectors, which are dimensioned by sets that depend upon the attributes selected are NOT used by property procedures. The models must therefore extract these fixed arguments from the stream vectors. For Ziegler Natta applications, the models must also sum the site-based moments to give the composite moments. To see an example of summing site-based moments, look at the library model MixerP after the comment:

// //Calculate composite polymer moments for property calls: //

Using Polymer Attribute Conservation Equations
For instantaneous models (for example, valves, heaters, and mixers when mode is Instantaneous), if there is more than one polymer feed stream, the polymer feed stream attributes are mixed, and the mixed attributes are simply equated to the product attributes. For dynamic models, dynamic equations are written for each polymer conserved attribute. All the conserved polymer attributes carried in the polymer streams are per unit mass of polymer or catalyst. The units of

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measurement are also scaled to provide numerical stability in Aspen Custom Modeler. For more information on units of measurement, see Using Polymer Sets. For each of the six vectors carrying the polymer attributes in the stream, there are six dynamic conservation equation loops. The For loops repeat the equations for each member of the sets dimensioning the vectors. For example, the Ziegler Natta stream vector, PolSiteSeg(Segments, Sites, SiteSegAtts), has loops for each of the three dimensions. If the sets are undefined for some applications, then the equations will not be created. To see examples of the conservation and mixing equations, look at the library model, MixerP. The mixing equations are labeled:

// // Mix polymer feed stream attributes //
The dynamic conservation equations are labeled:

// //Polymer attribute conservations //

Calling Polymer Kinetic Procedures
The conservation equations for the polymer attributes, and for the component holdups, each have a reaction rate term. These rates are the output arguments from the Polymers Plus reaction kinetics procedures. The inputs are the polymer mixture product stream variables and a vector of reaction paragraph IDs corresponding to the Aspen Plus input file referenced by the component list. To see examples of calls to the kinetic procedures, look at the Polymer library reactor models, CSTR2P and CSTRP.

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3 Dynamic Polymer Applications

Controllers
PIController
PIController simulates a simple proportional integral controller. It only performs in Auto mode.

Configuring PIController
Use the Configure form to enter parameters for PIController. The form has two tabs on which you can configure different aspects of the controller. Each of these is explained in this topic. To help you configure the controller, you should ensure that you have connected the Process Variable (PV) and output (OP) connections, and then use the Initialize Values button on the Configure form. When you click the button the current values of the measured variable and manipulated variable are used to initialize controller parameters as follows:
Parameter
Set point PV range minimum PV range maximum OP range maximum OP range minimum

Initialized to
Measured Variable If Measured Variable > 0 0 If Measured Variable < 0 2 x Measured Variable If Measured Variable > 0 2 x Measured variable If Measured Variable < 0

0

If Manipulated Variable > 0 0 If Manipulated Variable < 0 2 x Manipulated Variable If Manipulated Variable > 0 2 x Manipulated Variable If Manipulated Variable < 0

0

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PIController Tuning Tab
The PIController Tuning tab has these configuration parameters:
Parameter
SP Gain IntegralTime

Description
Operator set point Gain Integral time

Units
– – hour

Valid Values
-1E9 -> 1E9 -1E9 -> 1E9 1E-9 -> 1E9

Default Value
50 1 20

The sign of Gain determines whether the controller is direct or reverse acting. This table shows the effects of direct or reverse action:
When the action is
Direct Direct Reverse Reverse

And the measured variable
Increases Decreases Increases Decreases

Then the manipulated variable is
Increased Decreased Decreased Increased

The sign of Gain should be
Negative Negative Positive Positive

PIController Ranges Tab
The PIController Ranges tab has these configuration parameters:
Parameter
Pvmin Pvmax Opmin OPmax

Description
PV range minimum PV range maximum OP range minimum OP range maximum

Units
– – – –

Valid values
-1E9 -> 1E9 -1E9 -> 1E9 -1E9 -> 1E9 -1E9 -> 1E9

Default Value
0 100 0 100

Note: The PIController does not clip PV between PVmin and PVmax. Its output (OP), however, is always clipped between OPmin and OPmax.

PIController Algorithm
The equation used to determine the PIController output (OP) is : Where: E = set point - process variable

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The PIController FacePlate
The PIController includes a faceplate that you can use to interact with the controller during a simulation. It is similar to that of PID controller in the Modeler library.

Heaters
This section contains information on the polymer and non-polymer models for heaters in the polymer library: • • HeaterP Heater

HeaterP
HeaterP has no dynamic features and can be used to represent polymer heaters (positive Q) or coolers (negative Q). Pumps and valves can also be modeled with HeaterP by specifying a positive or negative Delta_P, respectively.. The duty is specified directly. Controller connections are provided for a temperature controller. If the HeaterP product is known to be single-phase, use parameter ValidPhases to improve convergence and performance.

HeaterP Usage Notes
Connect all feed and products using stream type PolymerStream and provide appropriate stream specifications if it is a feed stream. Provide appropriate values for all the model parameters:
Parameter
ValidPhases

Description
"Liquid" or "Vapor-Liquid"

Default value
"Vapor-Liquid"

Replace the default values for all the fixed variables:
Variable
Delta_P Q

Description
Specified pressure change Heating (+) or cooling (-) duty

Units
bar GJ/hr

Perform the run in any mode. Two forms are available to enable you to specify the operating conditions and view the results. • • Specification - where you can specify the fixed variables and the parameters. Results - where you can view heater variables such as temperature, pressure drop, heat duty, and mass specific enthalpy.

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Heater
This section contains details of the polymer library heater model Heater. Heater has no dynamic features and can be used to represent heaters (positive Q) or coolers (negative Q) for a non-polymer stream. Pumps and valves can also be modeled by specifying a positive or negative Delta_P, respectively. The duty is specified directly. Controller connections are provided for a temperature controller. If the Heater product is known to be single-phase, use parameter ValidPhases to improve convergence and performance.

Heater Usage Notes
Connect all feed and products using stream type MoleStream and provide appropriate stream specifications if it is a feed stream. Provide appropriate values for all the model parameters:
Parameter
ValidPhases

Description
"Vapor", "Liquid" or "VaporLiquid"

Default value
"Vapor-Liquid"

Replace the default values for all the fixed variables:
Variable
Delta_P Q

Description
Specified pressure change Heating (+) or cooling (-) duty

Units
Bar GJ/hr

Perform the run in any mode. Two forms are available to enable you to specify the operating conditions and view the results. • • Specification - where you can specify the fixed variables and the parameters. Results - where you can view the heater variables such as temperature, pressure drop, heat duty, and molar specific enthalpy.

Mixers and Splitters
Click the following links to display information on the dynamic polymer models for mixers and splitters: • • • • MixerP MixerSS FsplitP Fsplit

MixerP
Use MixerP to represent:

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• •

An instantaneous polymer mixer, such as a mixing tee. A dynamic polymer mixer, such as a mixing tank.

MixerP can have any number of feed streams and one product stream. The mode can be Instantaneous or Dynamic. The dynamic mode assumes a vertical vessel with flat ends and liquid only. To model a two-phase tank, couple the Instantaneous mixer to a polymer FlashP model. If only a single material inlet is connected and the mode is dynamic, MixerP can represent either a polymer buffer tank or a polymer surge tank. A connection is provided for a level controller. The parameter Pdriven sets all feed stream pressures equal and related to the outlet pressure through variable Delta_P. If the mixer product is known to be single-phase, use the parameter ValidPhases to improve convergence and performance. Connect all feed and products using stream type PolymerStream and provide appropriate stream specifications for feed streams. Provide appropriate values for all the model parameters:
Parameter
Mode Pdriven

Description
Instantaneous or dynamic Mixer model Model is pressure driven

Default value
Instantaneous False

Replace the default values for all the fixed variables: If mode is Instantaneous:
Variable
Delta_P

Description
Specified pressure change

Units
bar(abs)

If mode is Dynamic:
Variable
Delta_P Area_ Lm_out

Description
Specified pressure change Cross sectional area Liquid stream product rate

Units
bar(abs) m2 kg/hr

You can manipulate these variables using a controller. If a controller is used, the variables are automatically set to Free. In steady state, no special initialization strategy is required. To initialize the reactor in dynamic mode, whether the initial conditions are steady-state or dynamic, always provide reasonable values for the initial variables:
Variable
Level T Out_P.zm (componentlistpolymer) zmom, sflow, etc.

Description
Liquid level Mixer temperature Massfractions of all components except the polymer Polymer extensive moments

Units
m C kg/kg

kmol/hr

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from Aspen Plus results

Perform an initialization run first, followed by a steady-state or dynamic run. Two forms are available to enable you to specify the operating conditions and view the results. • • Specification - where you can specify the fixed and initial variables for the mixer and the parameters. Results - where you can view the mixer variables such as outlet stream temperature, pressure, mass total flow rate, and mass specific enthalpy.

MixerSS
Use MixerSS to represent an instantaneous non-polymer mixer. MixerSS can have any number of feed streams and one product stream.

MixerSS Usage Notes
Connect all feed and products using stream type MoleStream and provide appropriate stream specifications for feed streams. Provide appropriate values for all the model parameters:
Parameter
Pdriven ValidPhases

Description
Model is pressure driven "Liquid", "Vapor-Liquid", or vapor-only

Default value
False "Vapor-Liquid"

Replace the default values for all the fixed variables:
Variable
Delta_P

Description
Specified pressure change

Units
bar(abs)

Two forms are available to enable you to specify the operating conditions and view the results. • • Specification - where you can specify the fixed and initial variables and the parameters. Results - where you can view the mixer variables such as outlet stream temperature, pressure, total mole flow rate, and molar specific enthalpy.

FSplitP
FSplitP divides a single polymer feed stream into two or more polymer product streams. All outlets have the same composition and properties as the inlet. FSplitP is used to model a flow splitter such as a bleed valve. The FSplitP model has no dynamic features.

FsplitP Usage Notes
Connect all feed and products using stream type PolymerStream and provide appropriate stream specifications if it is a feed stream. For each of the

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product streams, provide a split fraction. The split fractions are normalized and may therefore represent the product stream split fractions or estimated absolute flows. Replace the default values for all the fixed variables:
Variable
SplitFractions

Description
Vector of split fractions, one for each product stream

Units

Perform the run in any mode. The Specification form is available to enable you to specify the split factors.

FSplit
FSplit divides a single non-polymer feed stream into two or more non-polymer product streams. All outlets have the same composition and properties as the inlet. FSplit is used to model a flow splitter such as a bleed valve. The FSplit model has no dynamic features.

Fsplit Usage Notes
Connect all feed and products using stream type MoleStream and provide appropriate specifications if it is a feed stream. For each of the product streams, provide a split fraction. The split fractions are normalized and may therefore represent the product stream split fractions or estimated absolute flows. Replace the default values for all the fixed variables:
Variable
SplitFractions

Description
Vector of split fractions, one for each product stream

Units

Perform the run in any mode. The Specification form is available to enable you to specify the split factors.

Polymer Procedure Types
This section describes the input and output arguments for each of the Aspen Custom Modeler polymer property and flash procedures. The following table display details of each procedure type:
Procedure
Pact_Coeff_LiqP Pcp_Mass_LiqP Pdens_Mass_LiqP Penth_Mass_LiqP

Description
Liquid molar component activity coefficients Liquid mass specific heat capacity Liquid mass density Liquid mass specific enthalpy

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PflashP Pflash3P Pfuga_LiqP PkllValuesP PkValuesP Pmolweights_seg Pvisc_LiqP

Two-phase flash Three-phase flash Liquid molar component fugacity coefficients Liquid/liquid mass equilibrium k values Vapor/liquid mass equilibrium k values Segment molar weights Liquid viscosity

Pact_Coeff_LiqP
Pact_Coeff_LiqP is a procedure that calculates the polymer mixture molar component activity coefficients.

Pact_Coeff_LiqP Input Variable Types
The input variable types for Pact_Coeff_LiqP are:
Description
Stream temperature Stream pressure Component massfractions Zeroth moment Segment first moments Second moment Third moment

Variable Type
Temperature Pressure Massfraction(*) Zmom_mass Seg_mass(*) Smom_mass Tmom_mass

Base Units
C bar – mol/kg mol/kg kmol/kg Mmol/kg

The output variable types for Pact_Coeff_LiqP are:
Description
Component molar act coeffs

Variable Type
act_coeff_liq(*)

Base Units

The following is an example of using the Pact_Coeff_LiqP polymer procedure type:

call (gamma) = Pact_coeff_liqp (Out_L.T, Out_L.P, Out_L.zm, zmom, sflow, smom, tmom)

Pcp_Mass_LiqP
Pcp_Mass_LiqP is a procedure that calculates the polymer mixture mass specific heat capacity.

Pcp_Mass_LiqP Input Variable Types
The input variable types for Pcp_Mass_LiqP are:

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Description
Stream temperature Stream pressure Component massfractions Zeroth moment Segment first moments Second moment Third moment

Variable Type
Temperature Pressure Massfraction(*) Zmom_mass Seg_mass(*) Smom_mass Tmom_mass

Base Units
C Bar – mol/kg mol/kg kmol/kg Mmol/kg

The output variable types for Pcp_Mass_LiqP are:
Description
Liquid mass specific enthalpy

Variable Type
Cp_mass_liq

Base Units
KJ/kg.K

The following is an example of using the Pcp_Mass_LiqP polymer procedure type:

call (Cp) = Pcp_mass_liqp (Out_L.T, Out_L.P, Out_L.zm, zmom, sflow, smom, tmom)

Pdens_Mass_LiqP
Pdens_Mass_LiqP is a procedure that calculates the polymer mixture mass density.

Pdens_Mass_LiqP Input Variable Types
The input variable types for Pdens_Mass_LiqP are:
Description
Stream temperature Stream pressure component massfractions Zeroth moment Segment first moments Second moment Third moment

Variable Type
Temperature Pressure Massfraction(*) Zmom_mass Seg_mass(*) Smom_mass Tmom_mass

Base Units
C bar – mol/kg mol/kg kmol/kg Mmol/kg

The output variable types for Pdens_Mass_LiqP are:
Description
Liquid mass based density

Variable Type
Dens_mass_liq

Base Units
kg/m3

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The following is an example of using the Pdens_Mass_LiqP polymer procedure type:

call (Rhoml) = Pdens_mass_liqp(Out_L.T, Out_L.P, Out_L.zm, zmom, sflow, smom, tmom)

Penth_Mass_LiqP
Penth_Mass_LiqP is a procedure that calculates the polymer mixture mass specific enthalpy.

Penth_Mass_LiqP Input Variable Types
The input variable types for Penth_Mass_LiqP are:
Description
Stream temperature Stream pressure Component massfractions Zeroth moment Segment first moments Second moment Third moment

Variable Type
Temperature Pressure Massfraction(*) Zmom_mass Seg_mass(*) Smom_mass Tmom_mass

Base Units
C bar – mol/kg mol/kg kmol/kg Mmol/kg

The output variable types for Penth_Mass_LiqP are:
Description
Liquid mass based specific enthalpy

Variable Type
enth_mass_liq

Base Units
MJ/kg

The following is an example of using the Penth_Mass_LiqP polymer procedure type:

call (hml) = Penth_mass_liqp(Out_L.T, Out_L.P, Out_L.zm, zmom, sflow, smom, tmom)

PflashP
PflashP is a procedure that performs a two-phase flash on the polymer mixture.

PflashP Input Variable Types
The input variable types for PflashP are:
Description
Stream temperature

Variable Type
Temperature

Base Units
C

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Stream pressure Component massfractions Zeroth moment Segment first moments Second moment Third moment

Pressure Massfraction(*) Zmom_mass Seg_mass(*) Smom_mass Tmom_mass

bar – mol/kg mol/kg kmol/kg Mmol/kg

The output variable types for PflashP are:
Description
Vapor component mass fractions Liquid component mass fractions Mass vapor fraction Vapor mass specific enthalpy Liquid mass specific enthalpy

Variable Type
Massfraction(*) Massfraction(*) Vapmassfraction Enth_mass_vap Enth_mass_liq

Base Units
– – – MJ/kg MJ/kg

The following is an example of using the PflashP polymer procedure type:

call (ym, xm, vf, hmv, hml)= Pflashp (In_F.T, In_F.P, In_F.zm, zmom, sflow, smom, tmom)

Pflash3P
Pflash3P is a procedure that performs a three-phase flash on the polymer mixture.

Pflash3P Input Variable Types
The input variable types for Pflash3P are:
Description
Stream temperature Stream pressure Component mass fractions Zeroth moment Segment first moments Second moment Third moment

Variable Type
Temperature Pressure Massfraction(*) Zmom_mass Seg_mass(*) Smom_mass Tmom_mass

Base Units
C bar – mol/kg mol/kg kmol/kg Mmol/kg

The output variable types for Pflash3P are:
Description Variable Type Base U it 3 Dynamic Polymer Applications

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Units
Vapor component mass fractions Liquid 1 component mass fractions Liquid 2 component massfractions Mass vapor fraction Liquid 1 mass fraction Vapor mass specific enthalpy Liquid 1 mass specific enthalpy Liquid 2 mass specific enthalpy Massfraction(*) Massfraction(*) Massfraction(*) Vapmassfraction Liqmassfraction Enth_mass_vap Enth_mass_liq Enth_mass_liq – – – – – MJ/kg MJ/kg MJ/kg

Note: Liquid 1 massfraction is the mass fraction of liquid phase 1 to the total mass of the vapor, liquid 1 and liquid 2, that is, L1/(L1+L2+V).

Pflash3P Example
The following is an example of using the Pflash3P polymer procedure type:

call (ym, xm, xm2, vf, lf1, hmv, hml1, hml2)= Pflash3p (In_F.T, In_F.P, In_F.zm, zmom, sflow, smom, tmom)

Pfuga_LiqP
Pfuga_LiqP is a procedure that calculates the polymer mixture molar component fugacity coefficients. The input variable types for Pfuga_LiqP are:
Description
Stream temperature Stream pressure Component massfractions Zeroth moment Segment first moments Second moment Third moment

Variable Type
Temperature Pressure Massfraction(*) Zmom_mass Seg_mass(*) Smom_mass Tmom_mass

Base Units
C bar – mol/kg mol/kg kmol/kg Mmol/kg

The output variable types for Pfuga_LiqP are:
Description
Liquid molar

Variable Type
Fuga_liq(*)

Base Units

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component fugacity coefficient

The following is an example of using the Pfuga_LiqP polymer procedure type:

call (Fi) = Pfuga_liqp(Out_L.T, Out_L.P, Out_L.zm, zmom, sflow, smom, tmom)

PkllValuesP
PkllValuesP is a procedure that calculates the liquid/liquid mass equilibrium k values. It can be used, together with phase equilibria equations, to perform a liquid-liquid flash in an Aspen Custom Modeler model.

PkllValuesP Input Variable Types
The input variable types for PkllValuesP are:
Description
Stream temperature Stream pressure Liquid 1component massfractions Zeroth moment Segment first moments Second moment Third moment Liquid 2 component massfractions

Variable Type
Temperature Pressure Massfraction(*) Zmom_mass Seg_mass(*) Smom_mass Tmom_mass Massfraction(*)

Base Units
C bar – mol/kg mol/kg kmol/kg Mmol/kg –

The output variable types for PkllValuesP are:
Description
Mass component liq-liq kvalues

Variable Type
K_value(*)

Base Units

Note: The liquid-liquid kvalues, K2 are defined as follows: Polymers Plus calculates the distribution of polymer in the two liquid phases, but it will not fractionate the molecular weight distribution.

PkllValuesP Example
The following is an example of using the PkllValuesP polymer procedure type:

call (k2)= Pkllvaluesp (Out_L.T, Out_L.P, xm1, zmom, sflow, smom, tmom, xm2)

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PkValuesP
PkValuesP is a procedure that calculates the vapor/liquid mass equilibrium k values. It can be used, together with phase equilibria equations, to perform a vapor-liquid flash in an Aspen Custom Modeler model.

PkValuesP Input Variable Types
The input variable types for PkValuesP are:
Description
Stream temperature Stream pressure Liquid component mass fractions Zeroth moment Segment first moments Second moment Third moment Vapor component massfractions

Variable Type
Temperature Pressure Massfraction(*) Zmom_mass Seg_mass(*) Smom_mass Tmom_mass Massfraction(*)

Base Units
C bar – mol/kg mol/kg kmol/kg Mmol/kg –

The output variable types for PkValuesP are:
Description
Mass component vapliq kvalues

Variable Type
K_value(*)

Base Units

The following is an example of using the PkValuesP polymer procedure type:

call (k) = Pkvaluesp (Out_L.T, Out_L.P, xm, zmom, sflow, smom, tmom, ym)

PMolWeights_Seg
PMolWeights_Seg is a procedure that accesses the segment molar weights of all the segments defining the polymer.

PMolWeights_Seg Input Variable Types
There are no input arguments for PMolWeights_Seg.

PMolWeights_Seg Output Variable Types
The output variable types for PMolWeights_Seg are:
Description Variable Type Base U it

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Units
Individual segment molar weights Molweight(*) kg/kmol

The following is an example of using the PMolWeights_Seg procedure type:

call (Mw_segs) = PMolWeights_Seg () ;

Pvisc_LiqP
Pvisc_LiqP is a procedure that calculates the polymer mixture viscosity.

Pvisc_LiqP Input Variable Types
The input variable types for Pvisc_LiqP are:
Description
Stream temperature Stream pressure Liquid component mass fractions Zeroth moment Segment first moments Second moment Third moment

Variable Type
Temperature Pressure Massfraction(*) Zmom_mass Seg_mass(*) Smom_mass Tmom_mass

Base Units
C Bar – Mol/kg Mol/kg Kmol/kg Mmol/kg

The output variable types for Pvisc_LiqP are:
Description
Liquid viscosity

Variable Type
Visc_liq

Base Units
Cp

The following is an example of using the Pvisc_LiqP polymer procedure type:

call (mu) = Pvisc_liqp (Out_L.T, Out_L.P, xm, zmom, sflow, smom, tmom)

Reactors
Overview of Reactors
Click the following links to display information on the dynamic polymer models for reactors: • • • CSTR2P CSTRP MCSTRP

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CSTR2P
CSTR2P is a dynamic, two-phase, stirred tank reactor with one feed stream (for multiple feeds, use MixerP with mode Instantaneous), one vapor product stream and one liquid product stream. Connections are provided to enable you to connect temperature, level, and pressure controllers. The heating/cooling duty for the reactor is specified directly. The model assumes perfect mixing and a vertical vessel with flat ends. The vapor phase is a simple holdup of components in the vapor and a material balance for each component. The liquid/slurry phase is a holdup with material and energy balances. The reactor feed is considered to be perfectly mixed with the liquid phase. The reaction rates are determined by calling Polymers Plus reaction kinetics models. You can reference any number of reaction paragraphs that have previously been defined in the Polymers Plus input. The rates from each of these reaction models are summed to give the overall rates for the reactor. The model comprises dynamic mass and energy balances, as well as balances for the polymer attributes. Terms are included to account for the reaction.

CSTR2P Usage Notes
Connect the feed and liquid product using stream type PolymerStream and connect the vapor product using MoleStream. Provide appropriate stream specifications if it is a feed stream. Provide appropriate values for all the model parameters:
Parameter
NRP reactions(NRP)

Description
Number of reaction para IDs Reaction paragraph IDs

Default value
1

If there is more than one polymer kinetics paragraph, enter the number of paragraphs in NRP, and the name in each element of the reactions vector. Replace the default values for all the fixed variables:
Variable
Area_ V Vm_out Q Lm_out

Description
Cross sectional area Total vessel volume Vapor product rate Heating or cooling duty Liquid stream product rate

Units
m2 m3 kg/hr GJ/hr kg/hr

You can manipulate these variables using a controller. If a controller is used, the variables are automatically set to Free. To initialize the reactor, whether the initial conditions are steady state or dynamic, always provide reasonable values for the initial variables:

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Variable
T Out_V.T P level Out_L.Zm (componentlistpolymer) ym_out (componentlistpolymer) zmom, sflow, etc.

Description
Reactor temperature Vapor phase temperature Reactor pressure Liquid Level Liquid massfractions of all components except the polymer. Vapor massfractions of all components except the polymer. Polymer extensive moments from Aspen Plus results

Units
C C bar m kg/kg

kg/kg

kmol/hr

Perform an initialization run first, followed by a steady-state or dynamic run. Two forms are available to enable you to specify the operating conditions or view the results. • Specification - where you can specify the fixed and initial variables. You can also use this form to provide the number of reaction paragraphs and their names. Results - where you can view reactor variables such as temperature, pressure, heat duty, volumes of liquid and vapor phases, and liquid and vapor mass flow rates.

CSTRP
CSTRP is a dynamic, liquid phase, stirred tank reactor with one feed stream (for multiple feeds, use MixerP with mode Instantaneous), and one liquid product stream. Connections are provided to enable you to connect temperature and level controllers. The heating/cooling duty for the reactor is specified directly. The model assumes perfect mixing. The model assumes a vertical vessel with flat ends. The reaction rates are determined by calling Polymers Plus. You can reference any number of reaction paragraphs that have previously been defined in the Polymers Plus input. The rates from each of these reactions are summed to give the overall rates for the reactor. The model comprises dynamic mass and energy balances, as well as balances for the polymer attributes. Terms are included to account for the reaction. Connect all feed and products using stream type PolymerStream and provide appropriate stream specifications if it is a feed stream Provide appropriate values for all the model parameters:
Parameter
NRP Reactions(NRP)

Description
Number of reaction para IDs Reaction paragraph IDs

Default value
1

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If there is more than one polymer kinetics paragraph, enter the number of paragraphs in NRP, and the name in each element of the reactions vector. Replace the default values for all the fixed variables:
Variable
Area_ P Q Lm_out

Description
Cross sectional area Reactor pressure Heating or cooling duty Liquid stream product rate

Units
m2 bar(abs) GJ/hr kg/hr

You can manipulate these variables using a controller. If a controller is used, the variables are automatically set to Free. To initialize the reactor, whether the initial conditions are steady-state or dynamic, always provide reasonable values for the initial variables:
Variable
T Level Out_P.Zm (componentlistpolymer) zmom, sflow, etc.

Description
Reactor temperature Liquid Level Massfractions of all components except the polymer. Polymer extensive moments from Aspen Plus results

Units
C m kg/kg

kmol/hr

Perform an initialization run first, followed by a steady state or dynamic run. Two forms are available to enable you to specify the operating conditions or view the results. • Specification - allows you to specify the fixed and initial variables. You can also use this form to provide the number of reaction paragraphs and their names. Results - allows you to view the reactor variables such as temperature, pressure, heat duty, volumes and mass flow rates.

MCSTRP
This section contains details of the polymer library reactor model MCSTRP. MCSTRP is a dynamic multistage liquid-phase reactor with one feed stream (for multiple feeds, use MixerP with mode Instantaneous), and one liquid product stream. It may be used to simulate a plug flow reactor or a stirred tank reactor with multiple mixing zones. The temperature and liquid level in each stage are specified directly. The model assumes perfect mixing and a vertical vessel with flat ends in each stage. The reaction rates are determined in each stage by calling Polymers Plus reaction models. You can reference any number of reaction paragraphs that have previously been defined in the Polymers Plus input. The rates from each of these reaction models are summed to give the overall rates for the reactor.

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The model comprises dynamic mass and energy balances, as well as balances for the polymer attributes in each stage. Terms are included to account for the reaction in each stage. Connect all feed and products using stream type PolymerStream and provide appropriate stream specifications if it is a feed stream. Provide appropriate values for all the model parameters:
Parameter
NRP Reactions(NRP) NStage

Description
Number of reaction paragraph IDs Reaction paragraph IDs Number of stages

Default value
1

3

If there is more than one polymer kinetics paragraph, enter the number of paragraphs in NRP, and the name in each element of the reactions vector. Replace the default values for all the fixed variables:
Variable
Area_ Stage(I).P Stage(I).T Stage(I).Level

Description
Cross sectional area Reactor pressure in stage I Reactor temperature in stage I Liquid Level in stage I

Units
m2 bar(abs) C M

To initialize the reactor, whether the initial conditions are steady-state or dynamic, always provide reasonable values for the initial variables:
Variable
Stage(*).Q Stage(*).Lm_out Stage(I).Out_P.Z m(componentlistpolymer) Stage(I).zmom, Stage(I).sflow, etc.

Description
Heating or cooling duty in stage I Liquid stream product rate in stage I Massfractions of all components except the polymer in stage I Polymer extensive moments from Aspen Plus results in stage I

Units
GJ/hr Kg/hr kg/kg

kmol/hr

Perform an initialization run first, followed by a steady state or dynamic run. Two forms are available to enable you to specify the operating conditions or view the results. • Specification - allows you to specify the fixed and initial variables. You can also use this form to provide the number of reaction paragraphs and their names. Results - allows you to view the reactor variables such as temperature, pressure, heat duty, volumes and mass flow rates.

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Polymer Library Reference
Summary of Polymer Library Models
The polymer library for Aspen Custom Modeler 12 includes the building blocks for most polymer processes. The library consists of CSTR reactors; mixers and splitters; heaters; separators and flashes. The models can be used to represent the polymer reaction and devolatilization sections of most polymer processes. The models may be connected to other Aspen Custom Modeler models, such as column models, to represent the entire recovery and feed preparation sections. The models are open and may be copied and customized to provide additional details or to closely match plant observations. For more information on the polymer library models, click the following links: • • • • • • • Reactors Mixers and splitters Heaters Separators and flashes Controllers Streams Procedures

The polymer library also includes:

Separators and Flashes
Overview of Separators and Flashes
Click the following links to display information on the polymer and nonpolymer models for separators and flashes in the polymer library: • • • • • Sep2P Sep2 FlashP FlashSSP FlashSS

Sep2P
Sep2P is a steady-state polymer component splitter model which splits a single polymer stream into two streams, both of type PolymerStream. The model can be used to represent component separation operations such as distillation and extraction when the details of the separation are unknown or unimportant.

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The bottom product will always contain polymer, and can be liquid or vaporliquid. The top can contain polymer, and be liquid, vapor-liquid or vapor only. If vapor-only, there should be no polymer present, and stream type PolymerToMole should be used as the connection.

Sep2P Usage Notes
Connect all feed and products using stream type PolymerStream. If the top product contains no polymer, use stream type PolymerTo Mole. Provide appropriate values for all model parameters:
Parameter
TopPhase BotPhase

Description
Valid phase in the top stream Valid phase in the bottom stream

Default value
Vapor-Liquid Vapor-Liquid

Replace the default values for all the fixed variables:
Variable
OutTop.T OutTop.P OutBot.T OutBot.P Split(componentlist)

Description
Specified top stream temperature Specified top stream pressure Specified bottom stream temperature Specified bottom stream pressure Specified fraction of the total inlet components going to the bottom stream

Units
C Bar(abs) C Bar((abs) -

Perform the run in any mode. Two forms are available to enable you to specify the operating conditions and view the results: • • Specification - where you can specify the fixed variables and the valid phases in both top and bottom streams. Results - where you can view variables such as temperature, pressure, and mass specific enthalpy for both top and bottom streams.

Sep2
Sep2 is a steady-state non-polymer component splitter model. It splits a single non-polymer stream into two streams. The model should be used for non-polymer streams only. The model can be used to represent component separation operations such as distillation and extraction when the details of the separation are unknown or unimportant. The top and bottom product streams can be liquid, vapor-liquid or vapor only.

Sep2 Usage Notes
Connect all feed and products using stream type MoleStream and provide appropriate stream specifications for feed streams. Provide appropriate values for all the model parameters:

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Parameter
TopPhase BotPhase

Description
Valid phase in the top stream Valid phase in the bottom stream

Default value
Vapor-Liquid Vapor-Liquid

Replace the default values for all the fixed variables:
Variable
OutTop.T OutTop.P OutBot.T OutBot.P Split(componentli st)

Description
Specified top stream temperature Specified top stream pressure Specified bottom stream temperature Specified bottom stream pressure Specified fraction of the total inlet components going to the bottom stream

Units
C Bar(abs) C Bar(abs) -

Perform the run in any mode. Two forms are available to specify the operating conditions and view the results. • • Specification - where you specify the fixed variables and the valid phases in both top and bottom streams. Results - where you view the variables such as temperature, pressure, and molar specific enthalpy for both top and bottom streams.

FlashP
FlashP is a dynamic, two-phase, flash vessel with one feed stream (for multiple feeds, use MixerP with mode Instantaneous), one vapor product stream and one liquid product stream. Connections are provided to enable you to connect temperature, level, and pressure controllers. The heating/cooling duty for the reactor is specified directly. The model assumes perfect mixing and a vertical vessel with flat ends. The vapor phase is a simple holdup of components in the vapor and a material balance for each component. The liquid/slurry phase is a holdup with material and energy balances. The feed is considered to be perfectly mixed with the liquid phase. The model comprises dynamic mass and energy balances, as well as balances for the polymer attributes.

FlashP Usage Notes
Connect the feed and liquid product using stream type PolymerStream. Connect the vapor product using MoleStream. Replace the default values for all the fixed variables:
Variable
Area_ V

Description
Cross sectional area Total vessel volume

Units
m2 m3

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Vm_out Q Lm_out

Vapor product rate Heating or cooling duty Liquid stream product rate

kg/hr GJ/hr kg/hr

You can manipulate these variables using a controller. If a controller is used, they are automatically set to Free. To initialize FlashP, whether the initial conditions are steady-state or dynamic, always provide reasonable values for the initial variables:
Variable
T Out_V.T P Level Out_L.Zm (componentlistpolymer) Ym_out (componentlistpolymer) Zmom, sflow, etc.

Description
Reactor temperature Vapor phase temperature Reactor pressure Liquid level Liquid mass fractions of all components except the polymer. Vapor mass fractions of all components except the polymer. Polymer extensive moments from Aspen Plus results

Units
C C bar m kg/kg

kg/kg

kmol/hr

Perform an initialization run first, followed by a steady-state or dynamic run. Two forms are available to enable you to specify the operating conditions and view the results. • • Specification - where you can specify the fixed and initial variables for the flash. Results - where you can view variables such as temperature, pressure, heat duty, liquid and vapor volumes, and liquid and vapor mass flow rates.

FlashSSP
FlashSSP is a steady-state flash model which flashes a polymer input stream into its liquid polymer and vapor phases. Connections are provided for temperature control. The heating/cooling duty is specified directly. The model contains steady-state mass and heat balance equations, and vapor-liquid phase equilibria, as well as polymer attribute balances. All polymer leaves in the liquid polymer stream. Connect the feed and liquid product using stream type PolymerStream. Connect the vapor product using MoleStream. Replace the default values for all the fixed variables:
Variable
Delta_P Q

Description
Specified pressure change Heating or cooling duty

Units
bar(abs) GJ/hr

If a temperature controller is used, the duty specification is changed to Free automatically.

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Perform the run in any mode. Two forms are available to enable you to specify the operating conditions and view the results. • • Specification - where you can specify the fixed variables for the flash. Results - where you can view variables such as temperature, pressure, heat duty, mass-based vapor fraction and liquid and vapor specific enthalpy.

FlashSS
FlashSS is a steady-state flash model which flashes a non-polymer input stream into its liquid and vapor phases. Connections are provided for temperature control. The heating/cooling duty is specified directly. The model contains steady-state mass and heat balance equations, and vapor-liquid phase equilibria.

FlashSS Usage Notes
Connect the feed and liquid product using stream type MoleStream. Replace the default values for all the fixed variables:
Variable
Delta_P Q

Description
Specified press change Heating or cooling duty

Units
Bar(abs) GJ/hr

If a temperature controller is used, the duty specification is automatically set to Free. Perform the run in any mode. Two forms are available to enable you to specify the operating conditions and view the results. • • Specification - where you can specify the fixed variables for the flash. Results - where you can view the variables such as temperature, pressure drop, heat duty, molar-based vapor fraction, and liquid and vapor molar enthalpy.

Stream Types
Click the following links to display information on the dynamic polymer library stream types:
Name
PolymerStream

Purpose
Represents all streams (except vapor product streams), connecting polymer library models Connects a non-polymer library model which uses the mole-based port type, MaterialPort, to polymer library models which use mass-

Notes
For Vapor product streams, use the MoleStream or generic stream type, Connection. Examples include connecting the feed section, which might use mole-based models, to the first polymer reactor, or to a polymer

MoleToPolymer

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based streams. PolymerToMole Connects a product stream from a polymer library model to a nonpolymer mole-based mode. Takes a polymer stream and converts it to a mole-based stream, but drops the polymer attributes. Represents non-polymer streams connecting non-polymer library models or vapor stream from polymer library models

mixer. Warning: Because it drops the polymer attributes, use with caution. Examples include Sep2P top product containing no polymer. Examples include feed streams to non-polymer library models.

MoleStream

PolymerStream
PolymerStream is a flexible stream type which can be used as a polymer feed stream, or a connecting stream between polymer library models. Use PolymerStream as a feed stream only where the polymer flow rate is constant. For the feed stream, when the source of the stream is unconnected, PolymerStream sets the typical specifications of the stream to Fixed, so that the problem is automatically square. You can either specify each component flow rate in the feed by setting the parameter, FeedSpecOption,to Flows, or specify the total mass flow and each component mass fraction for the feed by setting FeedSpecOption to Fractions. Control connections are provided to enable manipulation of any component feed flow (Fmc), stream temperature (T), or pressure (P). If the parameter, DerivedAttributes is set to Yes,the stream calculates all the derived (class 0) attributes of the polymer in the stream. You can set DerivedAttributes at a global level, or individually for each stream. Note: Setting DerivedAttributes to Yes increases the number of variables and equations in the simulation and can affect performance.

PolymerStream Usage Notes
Four forms are available to enable you to specify the stream or view the stream results. • Specification - allows you to specify the feed conditions and adjust the parameters ValidPhases and DerivedAttributes. For example you may specify whether the stream phase is Liquid or Vapor-Liquid by using parameter ValidPhases. AttributeValues - displays the values of derived attributes, for example, DPN, DPW, and PDI of the polymer, when the DerivedAttributes parameter is switched to Yes. Results - displays the stream variables such as temperature, pressure, flow rate, component mass fractions, and specific enthalpy of the stream. AttributePlot – enables you to view the plots of attributes DPN, DPW, DPZ, and PDI when the DerivedAttributes parameter is switched to Yes.

• •

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Provide all the fixed variables in this table:
Variable
Fmc(componentlist) Fm Zm (components) T P Zmom Smom Tmom Sflow (segments) LCB SCB Lsmom Leflow (Segments) Lsflow (Segments)

Description
Component mass flow rates (FeedSpecOption : Flows) Total mass flow rate (FeedSpecOption : Fractions) Component mass fractions (FeedSpecOption : Fractions) Stream temperature Stream pressure Zeroth moment flow Second moment flow Third moment flow Segment mole flow Long chain branch flow Short chain branch flow Live polymer second moment Live polymer end segment flows (zeroth moment) Live polymer segment flows (first moment)

Units
kg/hr kg/hr C bar(abs) kmol/hr kmol/hr kmol/hr kmol/hr kmol/hr kmol/hr kmol/hr kmol/hr kmol/hr

Notes: The polymer fixed variables that must be specified depend upon the attributes selected for the polymer properties. If the application is a Ziegler Natta application, all of the above polymer attributes will be site-based attributes, and you must also specify the catalyst attributes listed in this table.

MoleToPolymer
MoleToPolymer is used to connect a non-polymer library model that uses the mole-based port type, MaterialPort, to polymer library models that use massbased streams. The stream converts the mole stream variables to mass basis. Use MoleToPolymer when you are connecting from a mole-based model to polymer library models. For example, you would use MoleToPolymer to connect the feed section, which might use mole-based models, to the first polymer reactor, or to a polymer mixer. MoleToPolymer does not require any input variables or parameters.

Usage Notes
Use the Results form to view the stream variables such as temperature, pressure, total mass flow rate, component mass fractions, and specific enthalpy of the stream.

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PolymerToMole
PolymerToMole converts a polymer stream to a mole-based stream, but drops the polymer attributes. This enables you to connect a product stream from a polymer library model to a non-polymer mole-based model. Use PolymerToMole for Sep2P top product when it contains no polymer. The vapor product from the polymer library models CSTRFP, FlashP, and FlashSSP do not require the PolymerToMole stream type. These vapor products are already mole-based, so you can use the generic stream type, Connection, to connect them to mole-based models. Warning: Because PolymerToMole drops the polymer attributes, use with caution. PolymerToMole does not require any input variables or parameters.

Usage Notes
The Results form provides you with the stream variables such as temperature, pressure, total mass flow rate, component mass fractions, and specific enthalpy of the stream.

MoleStream
This section contains details of the polymer library stream type MoleStream. MoleStream can be used as a feed to a non-polymer library model, or a connecting stream between two non-PolymerPorts that use the mole-based port type, MaterialPort. For the feed stream, when the source of the stream is unconnected, MoleStream sets the typical specifications of the stream to Fixed, so that the problem is automatically square. You can either specify each component flow rate in the feed by setting the parameter, FeedSpecOption,to Flows, or specify the total mass flow and each component mass fraction for the feed by setting FeedSpecOption to Fractions. Control connections are provided to enable manipulation of any component feed flow (Fmc), stream temperature (T), or pressure (P). Use MoleStream when you are connecting between two mole-based ports. For example, you might use MoleStream to connect the vapor product of a polymer model, two-phase polymer reactor, to a non-polymer model, FlashSS. Two forms are created to enable you to specify the stream or view the stream results. • Specification - allows you to specify the feed conditions and ValidPhases. For example you may specify whether the stream phase is Liquid or Vapor-Liquid by using parameter ValidPhases.

3 Dynamic Polymer Applications

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Results - provides you the stream variables such as temperature, pressure, molar flow rate, molar component fractions, and molar enthalpy of the stream.

Provide all the fixed variables in the following table:
Variable
Fmc(componentlis t) Fm Zm (components) T P

Description
Component mass flow rates (FeedSpecOption : Fractions) Total mass flow rate Component mass fractions (FeedSpecOption : Fractions) Stream temperature Stream pressure

Units
kg/hr kg/hr C Bar(abs)

If the application is a Ziegler Natta application, all of the polymer attributes will be site-based attributes, and you must also specify these catalyst attributes:
Variable
Max_SItes cpsfrac cvsfrac(sites) cdsfrac cisfrac(sites)

Description
Moles of catalytic sites per unit mass catalyst Catalyst potential site fraction Catalyst vacant site fraction Catalyst dead site fraction Catalyst inhibited site fraction

Units
Kmole/kg -

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4 Polymers Plus Examples

Overview of Examples
This section describes how to run the Dynamic Polymers Plus example files which have been delivered with Aspen Custom Modeler. These examples illustrate all the kinetics models which may be currently used with dynamic simulations. The examples are: • • • • • Nylon 6,6 (Step Growth). Bulk Polystyrene (Free Radical). Styrene Acrylonitrile (SAN) (Free radical). Polypropylene (Ziegler Natta). High Density Polyethyene (HDPE) (Ziegler Natta).

NYLON6 Example Description
This example models the reactor system in a NYLON6 polymerization process.

Setting Up the Interface for the Nylon Example
To run the NYLON6 example, you first need to set up the interface for Aspen Custom Modeler and Aspen Plus. To do this, 1 2 Click Start, then point to Programs, AspenTech, Aspen Plus 12.1 and click Aspen Plus Simulation Engine. In the Aspen Plus Simulation Engine window, move to the directory where you have installed the example files. If you have installed Aspen Custom Modeler in the default location, this is C:\Program Files\AspenTech\Aspen Custom Modeler 12.1\Examples\PolyPlus\Nylon6 3 Enter the command ASPEN NYLON6. Note: You can delete all the new files created by the ASPEN run except the .inp and .appdf file.

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Now you can run the NYLON6 example.

Running the NYLON6 Example
Now complete these steps to run the NYLON6 example: 1 2 From the File menu, click Open. Open the Nylon6 folder. If you have installed Aspen Custom Modeler in the default location, this is C:\Program Files\AspenTech\Aspen Custom Modeler 12.1\Examples\PolyPlus\Nylon6 Double-click the example file Nylon6.acmf. In the All Items pane of the Simulation Explorer, ensure Flowsheet is selected. In the Contents pane, click the Task named FeedDisturbance with the right mouse button and then click Activate. In the Contents pane, click the script ProblemSpecs with the right mouse button and then click Invoke Script. In the Run Mode box on the toolbar, ensure the run mode is Initialization. Run the simulation. In the Run Mode box on the toolbar, change the run mode to SteadyState.

3 4 5 6 7 8 9

10 Run a steady-state simulation. 11 Change the run mode to Dynamic and run the simulation.

Polystyrene Example Description
This example models a Polystyrene polymerization process.

Setting Up the Interface for the Polystyrene Example
To run the Polystyrene example, you first need to set up the interface for Aspen Custom Modeler and Aspen Plus. To do this, 1 2 Click Start, then point to Programs, AspenTech, Aspen Plus 12.1 and click Aspen Plus Simulation Engine. In the Aspen Plus Simulation Engine window, move to the directory where you have installed the example files. If you have installed Aspen Custom Modeler in the default location, this is C:\Program Files\AspenTech\Modeler\Examples\PolyPlus\ Polystyrene. 3 Enter the command ASPEN PS.

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Note: You can delete all the new files created by the ASPEN run except the .inp and .appdf file. Now you can run the Polystyrene example.

Running the Polystyrene Example
Complete the following steps to run the Polystyrene example: 1 2 From the File menu, click Open. Open the Polystyrene folder. If you have installed Aspen Custom Modeler in the default location, this is

C:\Program Files\AspenTech\Modeler\Examples\PolyPlus\Polystyrene
3 4 5 6 7 8 9 Double-click the example file PS.acmf. In the All Items pane of the Simulation Explorer, ensure Flowsheet is selected. In the Contents pane, click the Task named FeedDisturbance with the right mouse button and then click Activate. In the Contents pane, click the script ProblemSpecs with the right mouse button and then click Invoke Script. In the Run Mode box on the toolbar, ensure the run mode is Initialization. Run the simulation. In the Run Mode box on the toolbar, change the run mode to SteadyState.

10 Run a steady-state simulation. 11 Change the run mode to Dynamic and run the simulation.

SAN Example Description
This example models the reactor system in a Styrene-Acrylonitrile copolymerization (SAN) process.

Setting Up the Interface for the SAN Example
To run the Styrene-Acrylonitrile (SAN) example, you first need to set up the interface for Aspen Custom Modeler and Aspen Plus. To do this, 1 2 Click Start, then point to Programs, AspenTech, Aspen Plus 12.1 and click Aspen Plus Simulation Engine. In the Aspen Plus Simulation Engine window, move to the directory where you have installed the example files.

4 Polymers Plus Examples

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If you have installed Aspen Custom Modeler in the default location, this is C:\Program Files\AspenTech\Aspen Custom Modeler 12.1\Examples\PolyPlus\SAN 3 Enter the command ASPEN SAN.

Note You can delete all the new files created by the ASPEN run except the .inp and .appdf file. Now you can run the SAN example.

Running the SAN Example
1 2 From the File menu, click Open. Open the SAN folder. If you have installed Aspen Custom Modeler in the default location, this is C:\Program Files\AspenTech\Aspen Custom Modeler 12.1\Examples\PolyPlus\SAN Double-click the example file SAN.acmf. In the All Items pane of the Simulation Explorer, ensure Flowsheet is selected. In the Contents pane, click the Task named FeedDisturbance with the right mouse button and then click Activate. In the Contents pane, click the script ProblemSpecs with the right mouse button and then click Invoke Script. In the Run Mode box on the toolbar, ensure the run mode is Initialization. Run the simulation. In the Run Mode box on the toolbar, ensure the run mode is steady-state.

3 4 5 6 7 8 9

10 Run a steady-state simulation. 11 Change the run mode to Dynamic and run the simulation.

Polypropylene Example Description
This example models the reactor system in a slurry polypropylene polymerization process.

Setting Up the Interface for the Polypropylene Example
To run the Polypropylene example, you first need to set up the interface for Aspen Custom Modeler and Aspen Plus. To do this,

4 Polymers Plus Examples

54

1 2

Click Start, then point to Programs, AspenTech, Aspen Plus 12.1 and click Aspen Plus Simulation Engine. In the Aspen Plus Simulation Engine window, move to the directory where you have installed the example files. If you have installed Aspen Custom Modeler in the default location, this is

C:\Program Files\AspenTech\Aspen Custom Modeler 12.1\Examples\PolyPlus\Polypropylene
3 Enter the command ASPEN PP.

Note: You can delete all the new files created by the ASPEN run except the .inp and .appdf file. Now you can run the Polypropylene example.

Running the Polypropylene Example
Complete the following steps to run the Polypropylene example: 1 2 From the File menu, click Open. Open the Polypropylene folder. If you have installed Aspen Custom Modeler in the default location, this is C:\Program

Files\AspenTech\Aspen Custom Modeler 12.1\Examples\PolyPlus\Polypropylene
3 4 5 6 7 8 9 Double-click the example file PP.acmf. In the All Items pane of the Simulation Explorer, ensure Flowsheet is selected. In the Contents pane, click the Task named FeedDisturbance with the right mouse button and then click Activate. In the Contents pane, click the script ProblemSpecs with the right mouse button and then click Invoke Script. In the Run Mode box on the toolbar, ensure the run mode is Initialization. Run the simulation. In the Run Mode box on the toolbar, ensure the run mode is steady-state.

10 Run a steady-state simulation. 11 Change the run mode to Dynamic and run the simulation.

HDPE Example Description
This example models the reactor system in a solution high-densitypolyethylene polymerization (HDPE) process.

4 Polymers Plus Examples

55

Setting Up the Interface for the HDPE Example
To run the high-density-polyethylene polymerization (HDPE) example, you first need to set up the interface for Aspen Custom Modeler and Aspen Plus. To do this, 1 2 Click Start, then point to Programs, AspenTech, Aspen Plus 12.1 and click Aspen Plus Simulation Engine. In the Aspen Plus Simulation Engine window, move to the directory where you have installed the example files. If you have installed Aspen Custom Modeler in the default location, this is

C:\Program Files\AspenTech \Aspen Custom Modeler 12.1\Examples\PolyPlus\HDPE
3 Enter the command ASPEN HDPE.

Note: You can delete all the new files created by the ASPEN run except the .inp and .appdf file. Now you can run the HDPE example.

Running the HDPE Example
Complete the following steps to run the HDPE example: 1 2 From the File menu, click Open. Open the HDPE folder. If you have installed Aspen Custom Modeler in the default location, this is C:\Program Files\AspenTech\Aspen Custom Modeler 12.1\Examples\PolyPlus\HDPE Double-click the example file HDPE.acmf. In the All Items pane of the Simulation Explorer, ensure Flowsheet is selected. In the Contents pane, click the Task named FeedDisturbance with the right mouse button and then click Activate. In the Contents pane, click the script ProblemSpecs with the right mouse button and then click Invoke Script. In the Run Mode box on the toolbar, ensure the run mode is Initialization. Run the simulation. In the Run Mode box on the toolbar, change the run mode to SteadyState.

3 4 5 6 7 8 9

10 Run a steady-state simulation. 11 Change the run mode to Dynamic and run the simulation.

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General Information

Copyright
Version Number: 2004.1 April 2005
Copyright © 1982-2005 Aspen Technology, Inc, and its applicable subsidiaries, affiliates, and suppliers. All rights reserved. This Software is a proprietary product of Aspen Technology, Inc., its applicable subsidiaries, affiliates and suppliers and may be used only under agreement with AspenTech. Aspen ACOL™, Aspen Adsim®, Aspen Advisor™, Aspen Aerotran®, Aspen Alarm & Event™, Aspen APLE™, Aspen Apollo Desktop™, Aspen Apollo Online™, Aspen AssetBuilder™, Aspen ATOMS™, Aspen Automated Stock Replenishment™, Aspen Batch Plus®, Aspen Batch.21™, Aspen BatchCAD™, Aspen BatchSep™, Aspen Calc™, Aspen Capable-to-Promise®, Aspen CatRef®, Aspen Chromatography®, Aspen Cim-IO for ACS™, Aspen Cim-IO for Csi VXL™, Aspen Cim-IO for Dow MIF™, Aspen Cim-IO for G2™, Aspen Cim-IO for GSE D/3™, Aspen Cim-IO for Hewlett-Packard RTAP™, Aspen CimIO for Hitachi PLC (H04E)™, Aspen Cim-IO for Intellution Fix™, Aspen Cim-IO for Melsec™, Aspen Cim-IO for WonderWare InTouch™, Aspen Cim-IO for Yokogawa Centum CS™, Aspen Cim-IO for Yokogawa Centum XL™, Aspen Cim-IO for Yokogawa EW3™, Aspen Cim-IO Interfaces™, Aspen Cim-IO Monitor™, Aspen Cim-IO™, Aspen Collaborative Demand Management™, Aspen Collaborative Forecasting™, Aspen Compliance.21™, Aspen COMThermo TRC Database™, Aspen COMThermo®, Aspen Cost Factor Manual™, Aspen Crude Manager™, Aspen Crude Margin Evaluation™, Aspen Custom Modeler®, Aspen Data Source Architecture™, Aspen Decision Analyzer™, Aspen Demand Manager™, Aspen DISTIL™, Aspen Distribution Scheduler™, Aspen DMCplus® Composite, Aspen DMCplus® Desktop, Aspen DMCplus® Online, Aspen DPO™, Aspen Dynamics®, Aspen eBRS™, Aspen Enterprise Model™, Aspen ERP Connect™, Aspen FCC®, Aspen FIHR™, Aspen FLARENET™, Aspen Fleet Operations Management™, Aspen Framework™, Aspen FRAN™, Aspen Fuel Gas Optimizer Desktop™, Aspen Fuel Gas Optimizer Online™, Aspen General Construction Standards™, Aspen Hetran®, Aspen HX-Net®, Aspen Hydrocracker®, Aspen Hydrotreater™, Aspen HYSYS Amines™, Aspen HYSYS Crude™, Aspen HYSYS Dynamics™, Aspen HYSYS OLGAS 3-Phase™, Aspen HYSYS OLGAS™, Aspen HYSYS OLI Interface™, Aspen HYSYS Tacite™, Aspen HYSYS Upstream Dynamics™, Aspen HYSYS Upstream™, Aspen HYSYS®, Aspen Icarus Process Evaluator®, Aspen Icarus

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Project Manager®, Aspen InfoPlus.21®, Aspen Inventory Balancing™, Aspen IQ Desktop™, Aspen IQ Online™, Aspen IQmodel Powertools™, Aspen Kbase®, Aspen LIMS Interface™, Aspen Local Security™, Aspen LPIMS™, Aspen MBO™, Aspen MIMI®, Aspen MPIMS™, Aspen Multivariate Server™, Aspen MUSE™, Aspen NPIMS™, Aspen OnLine®, Aspen Operations Manager Event Management™, Aspen Operations Manager - Integration Infrastructure™, Aspen Operations Manager - Peformance Scorecarding™, Aspen Operations Manager - Role Based Visualization™, Aspen Order Credit Management™, Aspen Orion Planning™, Aspen Orion™, Aspen PEP Process Library™, Aspen PIMS Blend Model Library™, Aspen PIMS Distributed Processing™, Aspen PIMS Enterprise Edition™, Aspen PIMS Mixed Integer Programming™, Aspen PIMS Simulator Interface™, Aspen PIMS Solution Ranging™, Aspen PIMS Submodel Calculator™, Aspen PIMS XNLP Optimizer™, Aspen PIMS™, Aspen PIPESYS™, Aspen PIPE™, Aspen Planning Accuracy™, Aspen Plant Planner & Scheduler™, Aspen Plant Scheduler Lite™, Aspen Plant Scheduler™, Aspen Plus OLI Interface™, Aspen Plus®, Aspen Polymers Plus®, Aspen PPIMS™, Aspen Process Data™, Aspen Process Explorer™, Aspen Process Manual™, Aspen Process Order™, Aspen Process Plant Construction Standards™, Aspen Process Recipe®, Aspen Process Tools™, Aspen Product Margin & Blending Evaluation™, Aspen Production Control Web Server™, Aspen ProFES® 2P Tran, Aspen ProFES® 2P Wax, Aspen ProFES® 3P Tran, Aspen ProFES® Tranflo, Aspen Properties®, Aspen Pumper Log™, Aspen Q Server™, Aspen RateSep™, Aspen RefSYS CatCracker™, Aspen RefSYS Spiral™, Aspen RefSYS™, Aspen Report Writer™, Aspen Resource Scheduling Optimization™, Aspen RTO Watch Cim-IO Server™, Aspen RTO Watch Server™, Aspen Scheduling & Inventory Management™, Aspen SmartStep Desktop™, Aspen SmartStep Online™, Aspen SQLplus™, Aspen Supply Chain Analytics™, Aspen Supply Chain Connect™, Aspen Supply Planner™, Aspen Tank Management™, Aspen TASCMechanical™, Aspen TASC™, Aspen Teams®, Aspen Terminals Management™, Aspen TICP™, Aspen Transition Manager™, Aspen Turbo PIMS™, Aspen Utilities™, Aspen Voice Fulfillment Management™, Aspen Watch Desktop™, Aspen Watch Server™, Aspen Water™, Aspen Web Fulfillment Management™, Aspen WinRace Database™, Aspen XPIMS™, Aspen Zyqad Development Version™, Aspen Zyqad™, SLM™, SLM Commute™, SLM Config Wizard™, the aspen leaf logo, and Plantelligence are trademarks or registered trademarks of Aspen Technology, Inc., Cambridge, MA. All other brand and product names are trademarks or registered trademarks of their respective companies. This document is intended as a guide to using AspenTech's software. This documentation contains AspenTech proprietary and confidential information and may not be disclosed, used, or copied without the prior consent of AspenTech or as set forth in the applicable license. Corporate Aspen Technology, Inc. Ten Canal Park Cambridge, MA 02141-2201 USA Phone: (1) (617) 949-1000 Toll Free: (1) (888) 996-7001 Fax: (1) (617) 949-1030 URL: http://www.aspentech.com

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Related Documentation
Title
Aspen Custom Modeler 2004.1 Getting Started Guide Aspen Custom Modeler 2004.1 User Guide

Content
Contains basic hands-on tutorials to help you become familiar with Aspen Custom Modeler. Contains a general overview of ACM functionality and more complex and extensive examples of using Aspen Custom Modeler. Contains reference information on control models, property procedure types, utility routines, port types, and variable types. Contains detailed reference information about the modeling language, including syntax details and examples. Contains information on using automation, solver options, physical properties, the Control Design Interface (CDI)), Simulation Access eXtensions, online links, and using external nonlinear algebraic solvers. Contains information on using DMCplus with Aspen Custom Modeler or Aspen Dynamics™.

Aspen Custom Modeler 2004.1 Library Reference

Aspen Custom Modeler 2004.1 Modeling Language Reference

Aspen Custom Modeler 2004.1 Aspen Modeler Reference

Aspen Custom Modeler 2004.1 DMCplus® Controllers Interface

General Information

59

Technical Support

Online Technical Support Center
AspenTech customers with a valid license and software maintenance agreement can register to access the Online Technical Support Center at: http://support.aspentech.com You use the Online Technical Support Center to: • • • • • • • Access current product documentation. Search for technical tips, solutions, and frequently asked questions (FAQs). Search for and download application examples. Search for and download service packs and product updates. Submit and track technical issues. Search for and review known limitations. Send suggestions.

Registered users can also subscribe to our Technical Support e-Bulletins. These e-Bulletins proactively alert you to important technical support information such as: • • • • Technical advisories. Product updates. Service Pack announcements. Product release announcements.

Technical Support

60

Phone and E-mail
Customer support is also available by phone, fax, and e-mail for customers who have a current support contract for their product(s). Toll-free charges are listed where available; otherwise local and international rates apply. For the most up-to-date phone listings, please see the Online Technical Support Center at: http://support.aspentech.com
Support Centers
North America South America Europe Asia and Pacific Region

Operating Hours
8:00 – 20:00 Eastern time 9:00 – 17:00 Local time 8:30 – 18:00 Central European time 9:00 – 17:30 Local time

Technical Support

61

Index

A
Atts attribute set: 12 available 60

MixerSS model: 28 MoleStream stream type: 49 MoleToPolymer stream stype: 48

O
Overview of Reactors 37

C
Catalysts using stream type for: 8 Catalysts: 8 CatAtts attribute set: 14 CatSiteAtts attribute set: 15 Component lists characterizing polymers: 8 Component lists: 8 CSTR2P model: 38 CSTRP model: 39

P
Pact_Coeff_LiqP procedure type: 30 Pcp_Mass_LiqP procedure type: 30 Pdens_Mass_LiqP procedure type: 31 Penth_Mass_LiqP procedure type: 32 Pflash3P procedure type: 33 PflashP procedure type: 32 Pfuga_LiqP procedure type: 34 Physical properties characterizing polymers: 8 Physical properties: 8 PkllValuesP procedure type: 35 PkValuesP procedure type: 36 PMolWeights_Seg procedure type: 36 Polymer models building flowsheets: 8 CSTR2P: 38 CSTRP: 39 FlashP: 44 FlashSSP: 45 FSplitP: 28 HeaterP: 25 heaters: 25 MixerP: 26

F
FlashP model: 44 FlashSSP model: 45 FSplitP model: 28

H
HeaterP model: 25 Heaters dynamic polymer models: 25

M
MixerP model: 26 Mixers dynamic polymer models: 26

Index

62

mixers and splitters: 26 MixerSS: 28 MoleStream: 49 MoleToPolymer: 48 overview of developing: 20 overview of dynamic library models: 42 PolymerStream: 47 PolymerToMole: 49 port type: 21 Sep2: 43 Sep2P: 42 streams: 46 Polymer models: 8, 20, 21, 25, 26, 28, 38, 39, 42, 43, 44, 45, 46, 47, 48, 49 Polymer procedure types kinetic procedures: 22 overview: 29 Pact_Coeff_LiqP: 30 Pcp_Mass_LiqP: 30 Pdens_Mass_LiqP: 31 Penth_Mass_LiqP: 32 Pflash3P: 33 PflashP: 32 Pfuga_LiqP: 34 PkllvaluesP: 35 PkValuesP: 36 PMolWeights_Seg: 36 property procedures: 21 Pvisc_LiqP: 37 Polymer procedure types: 21, 22, 29, 30, 31, 32, 33, 34, 35, 36, 37 Polymers attribute conservation equations: 21 Atts attribute set: 12 building flowsheets using library models: 8 calling property procedures: 21 CatAtts attribute set: 14 CatSiteAtts attribute set: 15 characterizing: 8, 11

creating polymer simulations: 7 defining flowsheet specifications: 9 dynamic modeling overview: 11 examples: 51 kinetic procedures: 22 polymer sets: 12 property procedures: 16 reaction kinetics procedures: 18 running simulations: 9 SegAtts attribute set: 13 SiteAtts attribute set: 13 SiteSegAtts attribute set: 14 specifying physical property options: 8 stream types: 15 using stream types for: 8 viewing simulation results: 9 Polymers: 7, 8, 9, 11, 12, 13, 14, 15, 16, 18, 21, 22, 51 PolymerStream stream type: 47 PolymerToMole stream type: 49 Ports polymers: 21 Ports: 21 Procedures dynamic polymer: 29 Procedures: 29 Pvisc_LiqP procedure type: 37

Index

63

S
SegAtts attribute set: 13 Sep2 model: 43 Sep2P model: 42 SiteAtts attribute set: 13 SiteSegAtts attribute set: 14 Splitters dynamic polymer models: 26 Streams characterizing polymer: 11 polymer models: 46 polymer stream type: 15 Streams: 11, 15, 46

Index

64

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