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Clean Fuels

Property Package
User Guide
Copyright Notice
2003 Hyprotech, a subsidiary of Aspen Technology, Inc. All rights reserved.
Hyprotech is the owner of, and have vested in them, the copyright and all other intellectual property
rights of a similar nature relating to their software, which includes, but is not limited to, their computer
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Corporation.
Clean Fuels PPkg-OCT03-O
iii
Table of Contents
Technical Support...................................................................... v
Online Technical Support Center............................................................. vi
Contacting Technical Support................................................................. vii
1 Introduction............................................................................ 1-1
1.1 Meeting New Sulphur Levels in Motor Gasoline............................1-3
2 Gasoline Fractionation .......................................................... 2-1
2.1 Gasoline Sulphur Species Distribution...........................................2-2
2.2 Light/Medium Gasoline Fractionation ............................................2-5
2.3 Improve Fractionator Design through Accurate VLE Models.........2-7
3 Clean Fuels Property Package ........................................... 3-1
3.1 Introduction ....................................................................................3-2
3.2 Thermodynamic Model ..................................................................3-2
4 Installation ............................................................................. 4-1
4.1 System Requirements....................................................................4-2
4.2 Software Requirements .................................................................4-2
4.3 Installing the Clean Fuels Pkg Extension.......................................4-3
4.4 Using the Clean Fuels Pkg Extension............................................4-4
4.5 Clean Fuels Pkg Extension User Interface ....................................4-5
4.6 Clean Fuels Pkg View....................................................................4-6
5 Clean Fuels Pkg Tutorial........................................................ 5-1
5.1 Introduction ....................................................................................5-2
5.2 Flowsheet Setup ............................................................................5-3
5.3 Modeling the Gasoline Fractionator .............................................5-10
5.4 Plot Utility.....................................................................................5-15
6 References ............................................................................. 6-1
Index........................................................................................I-1
iv
Technical Support v
v
Technical Support
Online Technical Support Center .......................................................vi
Contacting Technical Support...........................................................vii
Support Center Hours .................................................................... vii
Support Center Phone Numbers................................................... viii
Fax Numbers................................................................................... ix
E-mail Addresses ............................................................................ ix
vi Online Technical Support Center
vi
Online Technical Support Center
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Contacting Technical Support vii
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Contacting Technical Support
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viii Contacting Technical Support
viii
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Contacting Technical Support ix
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x Contacting Technical Support
x
Introduction 1-1
1-1
1 Introduction
1.1 Meeting New Sulphur Levels in Motor Gasoline...........................3
1-2
1-2
The increasing environmental concern of sulphur content in petroleum
products mean refiners are needing to find better ways of managing
sulphur pool target levels in gasoline. The complexity of modeling these
processes with the accuracy in the very low ppm region requires highly
accurate thermodynamic methods for modeling and optimization. To
meet the need for increased model reliability, a new property package,
the Clean Fuels Pkg, has been developed specifically for systems of
thiols and hydrocarbons. The new property package features new
methods, estimation routines as well as extensive new databases of pure
component properties and mixtures.
This user manual is a comprehensive guide that provides the steps
needed to use the Clean Fuels Pkg in a HYSYS flowsheet. To apply the
Clean Fuels Extension efficiently, the manual describes the property
package views as well as its capabilities. A simple flowsheet model of a
gasoline fractionator is constructed using the Clean Fuels Pkg and the
steps of its construction are given in the tutorial. The tutorial presents
the basic steps needed to build the flowsheet model. Each view is
explained on a page-by-page basis to give a complete description of the
data requirements in order to use the property package efficiently. This
User Guide does not detail HYSYS procedures and assumes the user is
familiar with the HYSYS environment and its conventions. Here you will
find the information required to build a HYSYS flowsheet and work
efficiently within the simulation environment.
Introduction 1-3
1-3
1.1 Meeting New Sulphur Levels in
Motor Gasoline
With new strict global-wide legislation regulating undesirable emissions
from internal combustion engines, refineries are facing challenging
design decisions to meet lower sulphur targets in motor gasoline. With
these regulations continuing to evolve, reducing sulphur to target levels
will likely involve some of the highest capital costs for refiners.
During the early 1990s gasoline sulphur levels were approximately 340
ppmw [1]. With new levels set in 2000, refiners are reducing sulphur to
150 ppmw. By 2006, the US EPA proposes to reduce sulphur to 30 ppmw
with phased reductions beginning in 2004. European regulations call for
reductions to 50 ppmw by 2005 while Canadian regulations require 30
ppmw by 2004 [1]. Farther ahead, the US EPA has called for even lower
targets of 10 ppmw. Continuously lower levels of gasoline sulphur
present new challenges to develop and identify viable low cost solutions
for reduced gasoline sulphur content in motor gasoline.
Effective solutions to manage gasoline sulphur content involve
choosing the best technology options for sulphur removal, as well as
selecting designs that best fit the operating philosophy for refiners.
Important to gasoline sulphur management strategies is understanding
how the various sulphur species are distributed in fractionator gasoline
cuts which is critical in determining the optimum operating conditions
of gasoline fractionators.
As sulphur content of gasoline is reduced, gasoline fractionation will
become increasingly important. Key in the optimum design of new or
existing equipment is the construction of accurate flowsheets of
gasoline fractionation processes. Fundamental to the construction of
flowsheet models is the accurate VLE representation of thiol containing
mixtures of hydrocarbons.
1-4 Meeting New Sulphur Levels in Motor
1-4
Gasoline Fractionation 2-1
2-1
2 Gasoline Fractionation
2.1 Gasoline Sulphur Species Distribution .........................................2
2.2 Light/Medium Gasoline Fractionation ...........................................5
2.3 Improve Fractionator Design through Accurate VLE Models .....7
2-2 Gasoline Sulphur Species Distribution
2-2
2.1 Gasoline Sulphur Species
Distribution
Various sulphur compounds are distributed throughout the gasoline
TBP range. The amount of sulphur species in motor gasoline depends
on a number of factors including the crude source, treating methods
and gasoline cut point. The boiling range of FCC gasoline does not
change significantly with sulphur levels
2
. Therefore knowing the
temperature range where the various sulphur species distill and how
much of each sulphur species is present at a given TBP temperature is
important in operating fractionation equipment that meet sulphur pool
target levels. A list of sulphur compounds is shown in the table below
together with the hydrocarbon boiling point ranges and HYSYS
component information.
Component name HYSYS Sim Name NPB F BPt Range F HYSYS Comp ID Formula
Sulphur Components in Light Gasoline
Ethyl Mercaptan E-Mercaptan 95.09 70-90 354 C2H6S
Dimethyl Sulfide diM-Sulphide 99.23 75-80 380 C2H6S
Iso-propyl Mercaptan 2C3Mercaptan 126.61 110-130 3162 C3H8S
Tert-butyl Mercaptan t-B-Mercaptan 147.59 120-150 524 C4H10S
Methyl Ethyl Sulphide M-E-Sulfide 151.97 130-140 381 C3H8S
n-Propyl Mercpatan nPMercaptan 150.89 115-130 389 C3H8S
Thiophene Thiophene 183.29 140-200 384 C4H4S
Iso-Butyl Mercaptan 2-M-1C3Thiol 191.21 180-200 732 C4H10S
n-Butyl Mercaptan nBMercaptan 209.23 185-200 390 C4H10S
Dimethyl disulfide diMdiSulphid 229.53 190-200 385 C2H6S2
2-Methyl Thiophene 2MThiophene 234.59 200-250 733 C5H6S
3-Methyl Thiophene 3MThiophene 239.81 210-270 734 C5H6S
Tetrahydrothiophene Thiolane 250.01 220-260 526 C4H8S
1-Pentyl Mercaptan 1Pentanthiol 259.95 245-255 525 C5H12S
Hexyl Mercaptan 1Hexanethiol 306.77 290-340 847 C6H14S
Benzothiopene ThioNaphtene 427.81 400+ 3116 C8H6S
Gasoline Fractionation 2-3
2-3
Essential for the accurate prediction of azeotropes occurring between
thiols and hydrocarbons is the accurate calculation of pure component
vapor pressures. For this, the most up to date pure component data
(DIPPR) was used in the development of the Clean Fuels Property
Package methods. A list of sulphur species supported in HYSYS for the
Clean Fuels Property Package is shown in the table below.
Formula Component Name DIPPR ID HYSYS ID
CH4S METHYL MERCAPTAN 1801 353
C2H6S ETHYL MERCAPTAN 1802 354
C3H8S n-PROPYL MERCAPTAN 1803 389
C4H10S tert-BUTYL MERCAPTAN 1804 524
C4H10S ISOBUTYL MERCAPTAN 1805 732
C4H10S sec-BUTYL MERCAPTAN 1806 731
C6H14S n-HEXYL MERCAPTAN 1807 847
C9H20S n-NONYL MERCAPTAN 1808 3068
C8H18S n-OCTYL MERCAPTAN 1809 871
C3H8S ISOPROPYL MERCAPTAN 1810 3162
C3H8S ISOPROPYL MERCAPTAN 1810 695
C6H12S CYCLOHEXYL MERCAPTAN 1811 3280
C7H8S BENZYL MERCAPTAN 1812 3319
C3H8S METHYL ETHYL SULFIDE 1813 381
C4H10S METHYL n-PROPYL SULFIDE 1814 730
C6H14S DI-n-PROPYL SULFIDE 1817 846
C4H10S DIETHYL SULFIDE 1818 382
C2H6S DIMETHYL SULFIDE 1820 380
C4H4S THIOPHENE 1821 384
C8H6S BENZOTHIOPHENE 1822 3116
C4H10S2 DIETHYL DISULFIDE 1824 383
C11H24S UNDECYL MERCAPTAN 1825 958
C10H22S n-DECYL MERCAPTAN 1826 945
C5H12S n-PENTYL MERCAPTAN 1827 525
C2H6S2 DIMETHYL DISULFIDE 1828 385
C6H14S2 DI-n-PROPYL DISULFIDE 1829 848
C12H26S n-DODECYL MERCAPTAN 1837 3013
C8H18S tert-OCTYL MERCAPTAN 1838 3373
C7H16S n-HEPTYL MERCAPTAN 1839 865
C4H10S n-BUTYL MERCAPTAN 1841 390
C6H6S PHENYL MERCAPTAN 1842 391
C4H8S TETRAHYDROTHIOPHENE 1843 526
C2H6OS DIMETHYL SULFOXIDE 1844 950
2-4 Gasoline Sulphur Species Distribution
2-4
Quantifying sulphur species by hydrocarbon boiling range requires
fractionating 20-30 narrow boiling range (10-20F) using an ASTM
D2892(TBP) column or TBP column with 15 theoretical stages and a 5/1
reflux ratio
2
. A highly fractionated gasoline sample will be discontinuous
up to about 390F due to the different sulphur species boiling point
ranges. Sulphur distribution, sulphur species and hydrocarbon TBP can
then be plotted using this information. Sulphur species content in
gasoline change from primarily mercaptans in the low boiling range
IBP-140F material to thiophenic compounds in the 140-390F, and
benzothiophenes and substituted benzothiophenes in the 390-430F
heavy gasoline. Above 390F the total sulphur increases significantly
with temperature.
C3H6O2S 3-MERCAPTOPROPIONIC ACID 1873 3153
COS CARBONYL SULFIDE 1893 355
H2S HYDROGEN SULFIDE 1922 15
CS2 CARBON DISULFIDE 1938 364
C12H8S DIBENZOTHIOPHENE 2823 3441
C12H26S tert-DODECYL MERCAPTAN 2838 3460
C5H6S 2-METHYLTHIOPHENE 2844 3216
C5H6S 2-METHYLTHIOPHENE 2844 733
C5H6S 3-METHYLTHIOPHENE 2845 3217
C5H6S 3-METHYLTHIOPHENE 2845 734
C2H4O2S THIOGLYCOLIC ACID 2872 3134
C5H9NS N-METHYLTHIOPYRROLIDONE 3888 3223
C4Cl4S TETRACHLOROTHIOPHENE 4877 3169
C4H10O2S THIODIGLYCOL 6855 3195
C2H6OS 2-MERCAPTOETHANOL 6858 3138
C4H10OS ETHYLTHIOETHANOL 6859 3192
C2H6S2 1,2-ETHANEDITHIOL 6860 3139
Formula Component Name DIPPR ID HYSYS ID
Gasoline Fractionation 2-5
2-5
2.2 Light/Medium Gasoline
Fractionation
As sulphur content of motor gasoline is mandatorially reduced, gasoline
fractionation will become increasingly more important. Light gasoline
thiophene content determines the total sulphur content of a treated
gasoline stream. The IBP-140F hydrocarbons contain primarily C
2
and
C
3
mercaptans and up to 90% of these mercaptans can be extracted in
caustic treating processes. Thiophene however can not be extracted
using these methods. The thiophene NBP is 183.29F. Due to strong
hydrocarbon-thiol molecular interactions, thiophene distills with
hydrocarbons between 140F and 200F. Peak thiophene concentration
occurs at about 165-170F boiling range
2
. Thiophene content varies
with each crude and the amount of hydrotreating, however it can
represent up to 75% of the sulphur in the 140-180F hydrocarbons.
Therefore 140F+ material in light gasoline increases treated stream
sulphur content.
A simulated plot of an FCC naphtha and the distribution of thiophene
with increasing hydrocarbon boiling point is shown in Figure 2.1. The
plot was constructed using a simulation model of an Oldershaw still
with 70 theoretical stages at 20/1 reflux ratio and equal narrow boiling
range cuts of 5% volume distilled. Results are shown in the table below.
Qualitatively, the sulphur distribution curve of FCC gasoline increases
rapidly, with thiophene beginning to boil with hydrocarbons at
approximately 140F as shown in Figure 2.1. The predicted peak
sulphur concentration occurs at 168F. Sharp fractionation of the light/
medium gasoline can increase yield significantly while still meeting
treated product sulphur levels
2
.
2-6 Light/Medium Gasoline Fractionation
2-6
The table below shows the Simulated Distillation Data of Thiophene
Distribution in a FCC Gasoline.
Fractionation of light/medium gasoline fractionation requires a
dedicated gas plant column. The column efficiency will determine light
gasoline yield and thiophene concentration in gasoline. Medium/heavy
gasoline fractionation is performed in the main fractionator with heavy
gasoline produced as a side cut product, to minimize energy
consumption and capital costs.
Figure 2.1: Simulated Thiophene Peak of FCC Gasoline
Percent Distilled Volume Temperature F Sulphur ppm wt
20% 95.60 0.00
25% 117.15 0.00
30% 142.28 0.11
35% 151.77 10.9
40% 168.61 1354.0
45% 182.07 36.8
50% 196.67 0.00
55% 220.88 0.00
Gasoline Fractionation 2-7
2-7
Light/medium gasoline fractionation separates feed to the casuistic
extraction process from the medium boiling range gasoline. The caustic
extraction process converts mercaptans to disulfides, which are easily
extracted. Caustic extraction can remove between 80-90% of the C2/C3
mercaptans.
The amount of thiophene entering the feed caustic extraction process or
its equivalent leaves with the treated product stream. Thiophene begins
to distill with C6 hydrocarbons boiling above 140F. Thiophene content
peaks in the 165-170F boiling range so increasing levels of 140F+
material increases the treated product stream sulphur level. If
thiophene content and not the mercaptan extraction efficiency controls
the treated product sulphur level, then the light gasoline 140-160F
boiling material must be controlled to meet product stream sulphur
targets. The 140-160F boiling range hydrocarbons make up 7-9 wt% of
the total FCC gasoline
2
, light gasoline yield can be increased
significantly with good fractionation by lowering the amount of 140-
170F boiling material in light gasoline product which allows higher
light gasoline yield. Sharp fractionation is achieved through an
appropriate number of column trays, controlling reflux and energy
input.
2.3 Improve Fractionator Design
through Accurate VLE Models
Here the fractionation objective is to determine the optimum number of
trays and reflux that will result in sharp fractionation of light and
medium gasoline.
Understanding how sulphur is distributed in gasoline is the first step in
determining the gasoline cut point to achieve the necessary sharp
fractionation between light and medium gasoline. In designing a
gasoline fractionation column, the design objective is to ensure that
thiophene is controlled in the gasoline distillate. Even small amounts of
thiophene contained in the light fraction can add significantly to
gasoline sulphur levels.
The table that lists the
sulphur compounds together
with the hydrocarbon boiling
point ranges and HYSYS
component information in
Section 2.1 - Gasoline
Sulphur Species
Distribution, lists the sulphur
species that are present in
light gasoline.
2-8 Improve Fractionator Design through
2-8
Because of the strong molecular interactions between hydrocarbons
and sulphur containing compounds these mixtures are non-ideal and
can form azeotropes that are difficult to model accurately. Typically an
activity coefficient model would best represent a non-ideal system.
However because of the presence of alkanes, olefins and oils as well as
non-condensable components in systems of gasoline, an equation of
state is always preferred for calculation of hydrocarbon binaries. An
equation of state however is not suitable for thiol-hydrocarbon binary
pairs. By combining the equation of state with an activity model through
a new Helmholtz Excess Energy A
E
mixing rule and using an accurate
vapor pressure model, the VLE representation of hydrocarbon-thiol
systems is possible, representing both ideal and non-ideal binaries
equally well. The new mixing rule model is able to predict accurately
thiol-hydrocarbon azeotropes as well as the azeotrope temperature and
composition.
The new Clean Fuels property package methods also include a binary
interaction parameter database regressed for 101 thiol-hydrocarbon
binary pairs. To fill in missing parameters for systems of binaries
forming azeotropes, a newly developed thiol-hydrocarbon binary
estimation method is available which will predict the azeotrope
composition and temperature. All the new methods developed are
based on experimental data. Figure 2.2 compares the Clean Fuels
property package results for the system nPropylMercapatn-Hexane with
other methods. As can be seen, the conventional equation of state (EOS)
methods fail while the effect of vapor pressure on the calculation of the
azeotrope for the activity model is highlighted clearly. Although, the
activity model performs fairly well in this instance, its performance
deteriorates with increasing temperature and pressure. Selecting the
correct thermodynamic model for modeling gasoline fractionation is
important.
Gasoline Fractionation 2-9
2-9
With a highly accurate VLE thermodynamic model, up to date binary
and pure component databases as well as reliable estimation routines,
the simulation of gasoline fractionation towers can be used to better
optimize new designs. For existing equipment, towers can be rated
accurately for performance changes where ultra low sulphur levels are
required.
In the optimization of a gasoline fractionator, two design variables are
considered. Increasing the column number of trays
2
and the amount of
reflux. Both have the same affect of reducing the gasoline end point,
however as Figure 2.3 illustrates, the effect of increasing the reflux is
more dramatic in controlling the end point temperature of gasoline.
Figure 2.2 VLE Diagram for nPropylMercapatn and Hexane at 1 atm
2-10 Improve Fractionator Design through
2-10
For existing gasoline fractionation towers, increasing reflux may
increase column tray traffic, so tower internals need to be considered to
handle the added capacity.
Figure 2.3: Effect of Fractionator Design on Gasoline End Point
Clean Fuels Property Package 3-1
3-1
3 Clean Fuels Property
Package
3.1 Introduction......................................................................................2
3.2 Thermodynamic Model....................................................................2
3.2.1 Estimation Methods..................................................................7
3-2 Introduction
3-2
3.1 Introduction
The Clean Fuels Property Package is a specially designed property
package for the accurate VLE representation of thiol-hydrocarbon
containing systems. The Clean Fuels Pkg contains the latest advances
made in the development of cubic equations of state and mixing rules. A
new vapor pressure alpha function is available that is correlated against
DIPPR vapor pressure data as well as DIPPR pure component properties
for 1454 HYSYS components. New databases are available containing
regressed coefficients for 101 thiol-hydrocarbon binary pairs, and a new
proprietary thiol-hydrocarbon estimation method is able to predict the
formation of azeotropes and calculate the binary parameters from
infinite dilution activity coefficient data. The Clean Fuels Pkg allows
User Data to be supplied for azeotropes and infinite dilution activity
coefficient data as well as supporting 49 DIPPR thiol containing
components listed in the table of the sulphur species supported in
HYSYS for the Clean Fuels Property Package in Section 2.1 - Gasoline
Sulphur Species Distribution.
3.2 Thermodynamic Model
Selecting an appropriate thermodynamic model to represent Clean
Fuels processes requires the selection of an appropriate cubic equation
of state that will allow better prediction of liquid densities of mid-range
to heavy hydrocarbons and polar components. Also a highly accurate
vapor pressure alpha function is needed that extrapolates correctly
beyond the critical point. A suitable mixing rule is necessary that can
allow hydrocarbon-hydrocarbon binary pairs to be modeled with the
accuracy of an equation state while able to represent non-ideal thiol-
hydrocarbons as well as an activity model. Finally, the selection of a
suitable thermodynamic model involves choosing an appropriate
activity model that would allow the new mixing rules to transition the
van der Waals one-fluid mixing rules for hydrocarbon binaries.
Clean Fuels Property Package 3-3
3-3
The Clean Fuels Property Package uses an optimal two-parameter cubic
equation of state TST (Twu-Sim-Tassone)
3
to represent Clean Fuels
Processes. The TST cubic equation is represented as follows:
and can be rewritten in the form,
The values of a and b are at the critical temperature and are found by
setting the first and second derivatives of pressure with respect to
volume to zero at the critical point:
where: c = critical point
The value of Z
c
from the SRK and PR equations are both larger than 0.3
while Z
c
from the TST equation is slightly below it, closest to the real one
for many substances.
(3.1)
(3.2)
(3.3)
(3.4)
(3.5)
P
RT
v b
-----------
a
v
2
2.5bv 1.5b
2
+
-------------------------------------------- =
P
RT
v b
-----------
a
v 3b + ( ) v 0.5b ( )
--------------------------------------------- =
a T
c
( ) 0.427481R
2
T
c
2
P
c
=
b 0.086641RT
c
P
c
=
Z
c
0.296296 =
3-4 Thermodynamic Model
3-4
A prerequisite for the accurate VLE representation of thiol-hydrocarbon
systems in the entire composition range is the accurate calculation of
pure component vapor pressures. You can use the Twu alpha
correlation
4
.
Equation (3.7) has three parameters L, M, and N. These parameters are
unique to each component and are determined from the regression of
DIPPR pure component vapor pressure data for 1454 components.
The generalized alpha function is used for non-library and petroleum
fractions:
where:
(0)
is for =0

(1)
is for =1
Each alpha is a function of reduced temperature only.
To model both van der Waals fluids and highly non-ideal mixtures using
the same Gibbs excess energy model we use the TST Zero-Pressure
Mixing Rules
3
. The zero-pressure mixing rules for the cubic equation of
state mixture a and b parameters are:
(3.6)
(3.7)
(3.8)
(3.9)
Note: b
vdw
is used for b
T
r
N M 1 ( )
e
L 1 T
r
NM
( )
=

0 ( )

1 ( )

0 ( )
( ) + =
a
*
b
*
a
vdw
*
b
vdw
*
-----------
1
C
v0
-------- - +
A
0
E
RT
-------
A
0vdw
E
RT
-------------- ln
b
vdw
b
-----------





=
b x
i
x
j
1
2
--- b
i
b
j
+ ( )
j

=
Clean Fuels Property Package 3-5
3-5
a
vdw
and b
vdw
are the equation of state a and b parameters which are
evaluated from the van der Waals mixing rules. The Twu mixing rule
given by Equation (3.8) is volume-dependent through C
v0
. C
v0
is a
function of the reduced liquid volume at zero pressure v
0
*=v
0
/b:
Since the excess Helmholtz energy is a weak function of pressure [5] we
assume that the excess Helmholtz energy of the van der Waals fluid at
zero pressure can be approximated by the excess Helmholtz energy of
van der Waals fluid at infinite pressure:
A new versatile activity model NRTLTST
6
is used to describe both a van
der Waals fluid and a highly non-ideal mixture:
When
ij
and G
ij
are calculated using the parameters in Equation (3.13)
and Equation (3.14), the NRTL equation is obtained.
(3.10)
(3.11)
(3.12)
(3.13)
(3.14)
C
v0
1
w u ( )
-----------------ln
v
0
*
w +
v
0
*
u +
---------------



vdw
=
A
0vdw
E
RT
--------------
A
vdw
E
RT
--------------- C
v0
a
vdw
*
b
vdw
*
----------- x
i
a
i
*
b
i
*
-----
i

= =
G
E
RT
------- x
i
i
n

x
j
jiG
ji
j
n

x
k
G
ki
k
n

-------------------------- =

ji
A
ji
T
------ =
G
ji
exp
ji

ji
( ) =
3-6 Thermodynamic Model
3-6
However, Equation (3.12) can also recover the conventional van der
Waals mixing rules when the following expressions are used for
ij
and
G
ij
instead:
where:
The TST mixing rules in Equation (3.8) are density dependent through
the function C
v0
. Because of this density function, the mixing rule is able
to reproduce almost exactly the incorporated G
E
model. C
v0
as defined
by Equation (3.10) is calculated from v
0
*
vdw
by solving the equation of
state in Equation (3.1)at zero pressure. This step can cause problems if
there is no real root, which may occur when non-condensable
components are present, for example. When this occurs, some sort of
extrapolation for v
0
*
must be made. To omit the need for the calculation
of v
0
*
from the equation of state, the zero-pressure liquid volume of the
van der Waals fluid, v
0
*
vdw
, is a constant, r:
(3.15)
(3.16)
(3.17)
(3.18)

ji
1
2
---
ij
b
i
=
G
ji
b
j
b
i
---- =

ij
C
v0
RT
-------- -
a
i
b
i
--------
a
j
b
j
--------



2
2k
ij
a
i
b
i
--------
a
j
b
j
-------- + =
v
0vdw
*
r =
Clean Fuels Property Package 3-7
3-7
Substituting Equation (3.18)into Equation (3.10), Equation
(3.10)becomes:
A universal value of r=1.18 has been determined from information on
the incorporated G
E
model and is recommended by Twu et al.
7
for use in
the phase equilibrium prediction for all systems.
3.2.1 Estimation Methods
For systems containing thiols and hydrocarbons, some hydrocarbons
and petroleum fractions form azeotropes with thiols. In cases were VLE
data is not available for these systems, reliable estimation methods are
necessary to predict the azeotrope and to calculate the binary
interaction parameters. The Clean Fuels Pkg contains an internal
proprietary estimation routine used to estimate the binary interaction
parameters of thiol and hydrocarbons that form azeotropes. Binary
estimation methods have been developed specifically for the thiols,
enthanethiol, 1-propanethiol, 2-propanethiol, 1-butanethiol, 2-
butanethiol, 2-methyl 1-propanethiol and 2-methyl 2-propanethiol in
mixtures of paraffins and naphthenes, while a generalized estimation
method is available to calculate the binary parameters for all other
thiols. The user is also allowed to enter User applied azeotrope data or
infinite dilution activity coefficient data for calculation of binary
parameters.
(3.19) C
r
1
w u ( )
-----------------ln
r w +
r u +
------------


=
3-8 Thermodynamic Model
3-8
Installation 4-1
4-1
4 Installation
4.1 System Requirements.....................................................................2
4.2 Software Requirements...................................................................2
4.3 Installing the Clean Fuels Pkg Extension......................................3
4.4 Using the Clean Fuels Pkg Extension ...........................................4
4.4.1 Adding a Clean Fuels Pkg........................................................4
4.5 Clean Fuels Pkg Extension User Interface....................................5
4.6 Clean Fuels Pkg View......................................................................6
4.6.1 NRTLTST Tab...........................................................................6
4.6.2 TST CEOS Tab.........................................................................7
4-2 System Requirements
4-2
4.1 System Requirements
The Clean Fuels Property Package in HYSYS has the following
fundamental system requirements.
4.2 Software Requirements
The Clean Fuels Pkg Extension runs as a plug-in module to HYSYS. It is
added to a HYSYS case in the HYSYS basis environment as part of a Fluid
Package. The Clean Fuels Pkg Extension is accessed in the same manner
as a standard HYSYS Property Package. Following installation and
registration of the extension, the Clean Fuels Pkg Extension is listed in
the Fluid Package view in the Basis Environment. The Clean Fuels Pkg
Extension can be run using any HYSYS Version.
System Component Requirement
Operating System Microsoft Windows 2000/XP
Disk Space Approximately 6 MB of free disk space is required.
Serial Port The green security dongle is used with the standalone version
of HYSYS and can only be attached to a serial
communications port of the computer running the application
(do not plug in a serial mouse behind the security dongle).
Parallel/USB Ports SLM dongles are Sentinel SuperPro - Computer ID dongles,
manufactured by Rainbow Technologies. The Computer ID
dongle is installed on the parallel port (printer port) of your
computer. An arrow indicates which end should be plugged in
the computer. This is the new dongle that is used for both
Standalone and Network versions of HYSYS.
Monitor/Video Minimum usable: SVGA (800x600).
Recommended: SVGA (1024x768).
Mouse Required. Note that a mouse cannot be plugged into the back
of the green serial port dongle used with the standalone
version of HYSYS.
The green and SLM dongles
are required to run HYSYS.
Installation 4-3
4-3
4.3 Installing the Clean Fuels Pkg
Extension
The following instructions relate to installing the Clean Fuels Pkg
Extension. HYSYS must be installed prior to installing the Clean Fuels
Pkg Extension.
1. Shut down all other operating Windows programs on the computer
before starting the installation process.
2. Insert the HYSYS software CD into the CD-ROM drive of the
computer.
3. From the Start menu, select Run.
4. In the Run dialog box, type: d:\setup.exe and click on the OK button
(where d: corresponds to the drive letter of the CD-ROM drive).
5. In the CD Browser view, click Install Products link.
6. Click HYSYS Extensions link.
7. Click Clean Fuels link to start the installation.
8. The first dialogue box that appears welcomes the user to the
InstallShield Wizard, and displays the name of the application being
installed. Click the Next button if the information is correct.
9. The Customer Information view appears. Enter your name and
company information in the fields. Select whether Clean Fuels
should be available to anyone else who logs on to your machine, or
available only to you when you log on to your machine.
10. Click Next. The Setup Type view appears.
11. Select the Clean Fuels setup type by clicking the appropriate radio
button and click Next.
12. The InstallShield Wizard is ready to install Clean Fuels, click the
Install button. HYSYS will then begin installing the extension files to
your computer.
If you want to make any changes to the previous options, click Back.
For computers which have the CD-ROM Autorun feature enabled, steps
#3 and #4 are automatically performed.
For instructions on installing
HYSYS refer to Chapter 1 -
Installing HYSYS of the
HYSYS Installation Guide.
4-4 Using the Clean Fuels Pkg Extension
4-4
13. After all files have been transferred to their proper locations the
installation program will register the Clean Fuels Pkg Extension with
HYSYS. Click Finish to complete the installation.
4.4 Using the Clean Fuels Pkg
Extension
You can add a Clean Fuels Pkg Extension only if it exists as part of a
HYSYS case. A Property Package Extension that is part of an existing case
can be accessed in the HYSYS Basis Environment. In the Basis
Environment, you can view and adjust the extension variables as you
would any HYSYS Property Package. Before creating a new Clean Fuels
Pkg, the user is required to be working within a HYSYS case that has a
Fluid Package installed. The Fluid Package must consist of a property
package and associated flowsheet components.
4.4.1 Adding a Clean Fuels Pkg
To add a Clean Fuels Pkg to an existing HYSYS case:
1. From the Simulation Basis Manager, click on the Fluid Pkgs tab.
2. Click the Add button to add a Clean Fuels Pkg. The Fluid Package
view appears.
3. In the Property Pkg Filter group, click the Miscellaneous Types radio
button.
Refer to Chapter 2 - Fluid
Package of the HYSYS
Simulation Basis manual for
more information on the
HYSYS Property Package.
Installation 4-5
4-5
4. From the available property packages list select Clean Fuels Pkg.
4.5 Clean Fuels Pkg Extension User
Interface
The Clean Fuels Pkg Extension user interface is completely integrated
into the HYSYS working environment and conforms to all HYSYS usage
conventions for operations and data entry. If you are an experienced
user of HYSYS, you will already be familiar with all of the features of the
Property Package user interface. If you are a new user, begin by
reviewing the HYSYS User Guide to familiarize yourself with HYSYS
before using the Clean Fuels Pkg Extension.
Figure 4.1
The View Property Package
button allows you to view the
Clean Fuels Pkg parameters.
The Clean Fuels Pkg
parameters are shown on the
Clean Fuels Pkg property view.
4-6 Clean Fuels Pkg View
4-6
4.6 Clean Fuels Pkg View
Like all HYSYS property views, the Clean Fuels Pkg view allows you
access to all information associated with a particular item, such as the
interaction parameter view pages. You can specify the binary interaction
parameters or regress User data on the Clean Fuels Pkg view.
The Clean Fuels Pkg view has two tabs (NRTLTST and TST CEOS), and
on each tab are groups of related parameters.
4.6.1 NRTLTST Tab
The NRTLTSTS tab as shown in Figure 4.2 contains the binary
parameters for the activity coefficient model NRTLTST (NRTL-Twu-Sim-
Tassone) used in the TST (Twu-Sim-Tassone) A
E
Mixing Rules. This tab
allows the user to view the binary parameters for the activity model and
to fill-in binary parameters not present in the database or not calculated
from the internal estimation methods.
Figure 4.2
It is recommended that unknown parameters be filled-in at all times
using the UNIFAC VLE fill-in method.
Installation 4-7
4-7
User Data
The User Data button allows the user to provide either infinite dilution
activity coefficient data or azeotrope data per binary in the calculation
of interaction parameters for azeotrope prediction of thiol-hydrocarbon
binaries.
4.6.2 TST CEOS Tab
The TST CEOS tab contains the binary parameters for the TST (Twu-
Sim-Tassone) cubic equation of state (CEOS).
Figure 4.3
4-8 Clean Fuels Pkg View
4-8
The Twu Alpha Params button allows the user access to the Twu vapor
pressure alpha function parameters L, M and N, as well as access to the
DIPPR pure component properties T
c
and P
c
.
Figure 4.4
Clean Fuels Pkg Tutorial 5-1
5-1
5 Clean Fuels Pkg Tutorial
5.1 Introduction......................................................................................2
5.2 Flowsheet Setup..............................................................................3
5.3 Modeling the Gasoline Fractionator ............................................10
5.3.1 Exercises................................................................................13
5.4 Plot Utility.......................................................................................15
5-2 Introduction
5-2
5.1 Introduction
The following example demonstrates how to use the Clean Fuels Pkg to
model a gasoline fractionator. In this example, a light/medium gasoline
is fractionated in a gas plant column. The amount of sulphur is
calculated in the light gasoline and the gasoline endpoint is set to 150F
for design. The case will consist of a FCC Gasoline feed stream to the
tower and two outlet streams, a light gasoline product stream and an
intermediate naphtha which is sent to an upstream hydrotreater for
further treating. The design objective is to maximize the yield of light
gasoline since hydrotreating of gasoline results in severe octane loss.
Figure 5.1
Clean Fuels Pkg Tutorial 5-3
5-3
5.2 Flowsheet Setup
Before working with the Clean Fuels Pkg Extension, you must first create
a HYSYS case.
1. In the Simulation Basis Manager, create a fluid package using the
Clean Fuels Pkg. Add the HYSYS Thiol library components
2C3Mercaptan, nPMercaptan and Thiophene.
Add the paraffins and olefins as shown in the table below, and then close
the Component List view.
2. Click on the Oil Manager tab of the Simulation Basis Manager to
install an oil with the TBP curve (light ends are added in the main
flowsheet).
Property Package Components
Clean Fuels Pkg 2C3Mercaptan
nPMercaptan
Thiophene
Component Name
i-Butane
i-Butene
n-Butane
i-Pentane
1-Pentene
2M-13-C4==
Cyclopentene
3M1C5=
Cyclopentane
23-Mbutane
2-Mpentane
2M1C5=
1-Hexene
n-Hexane
For more information on
adding library components,
refer to Chapter 1 -
Components in the
Simulation Basis manual.
If you are unable to find the
component using the default
Sim Name option on the
Component List view, click on
the Full Name/Synonym radio
button. Then type the
component name in the
Match field.
5-4 Flowsheet Setup
5-4
3. Click the Enter Oil Environment button. The Oil Characterization
view appears.
4. Click the Add button. The Assay view appears.
5. In the Name field, type FCC Gas Oil.
6. From the Assay Data Type drop-down list on the Input Data tab,
select TBP.
Figure 5.2
Figure 5.3
Clean Fuels Pkg Tutorial 5-5
5-5
7. In the Input Data group, click on the Edit Assay button. The Assay
Input Table view appears.
8. Add the assay input data as shown in the table below.
Figure 5.4
Assay Percent
[%]
Temperature
[F]
0.0 108.6
5.0 167.3
15.0 190.2
20.0 201.4
25.0 213.6
30.0 226.3
35.0 239.3
40.0 252.7
45.0 266.2
50.0 279.5
55.0 292.4
60.0 305.5
75.0 348.3
90.0 407.9
95.0 425.5
98.0 458.3
100.0 490.2
5-6 Flowsheet Setup
5-6
9. After you have entered the assay input data, click the OK button to
return to the Assay view.
10. Close the Assay view to return to the Oil Manager property view.
11. Click on the Cut/Blend tab to create a Blend object.
12. Click the Add button. The Blend view appears.
13. In the Name field, type FCC Gas Oil.
Figure 5.5
Figure 5.6
Clean Fuels Pkg Tutorial 5-7
5-7
14. From the Cut Option Selection drop-down list of the Data tab, select
Auto Cut.
15. Click the Add button to select the assay.
16. Enter the data as shown in the table below.
17. Close the Blend view to return to the Oil Manager property view.
18. Click on the Install Oil tab, and in the Stream Name column type
FCC Gas Oil as shown in the figure below.
19. Click the Calculate All button to calculate the all the assays and
blends. Then click the Return to Basis Environment button. The
Simulation Basis Manager appears.
20. Click on the Fluid Pkgs tab, and then click the View button.
Figure 5.7
Flow Units Flow Rate
Mass 364008 lb/hr
Figure 5.8
The default Flow Unit is
Liquid Volume ensure that
you have selected Mass from
the drop-down list before
specifying the flow rate.
Ensure that you have selected
the Clean Fuels Pkg in the
Current Fluid Packages list.
5-8 Flowsheet Setup
5-8
21. From Fluid Package view, click the View Property Package button.
The Clean Fuels Pkg view appears.
Click the Unknowns Only button to specify the missing Binary
Interaction Parameters (BIPs) using the UNIFAC VLE methods.
Ensure that you have selected the UNIFAC VLE radio button.
22. Close the Clean Fuels Pkg view and the Fluid Package view.
23. From the Simulation Basis Manager, click the Enter Simulation
Environment to build your flowsheet.
24. Create two streams named Sulphur Spike and Light Ends in the
Simulation Environment with the following stream conditions and
composition.
Figure 5.9
Conditions
Stream Name Sulphur Spike
Temperature [F] 100
Pressure [psia] 114.6
Mass Flow [lb/hr] 219.6
Composition Mass Flow [lb/hr]
2C3Mercaptan 60.1
nPMercaptan 53.5
Thiophene 106.0
You can also press CTRL L
to leave the Basis
Environment.
For more information on
adding a stream, refer to
Chapter 3 - Streams in the
Operations Guide.
Ensure that you have the
Mass Flow radio button
selected in the Composition
Basis group of the Input
Composition from Stream
view before specifying the
stream composition.
Clean Fuels Pkg Tutorial 5-9
5-9
25. Define the FCC Gas Oil stream conditions as shown in the table
below.
26. Add a Mixer with the outlet stream named FCC Gasoline, and feed
streams Sulphur Spike, Light Ends and FCC Gas Oil.
27. Add a shell and tube Heat Exchanger with a 10 psi pressure drop on
both shell and tube sides. The Shell side of the heat exchanger will
heat the feed to the column while the tube side cools the column
bottoms product. In the Heat Exchanger property view, name the
tube side feed Medium Gasoline and the outlet tubeside to
Hydrotreater. Specify the shellside feed FCC Gasoline, and name the
outlet shellside Feed to Fractionator. Specify a stream temperature
of 223F for Feed to Fractionator.
Conditions
Stream Name Light Ends
Temperature [F] 100
Pressure [psia] 114.6
Mass Flow [lb/hr] 1.705E+005
Composition Mass Flow [lb/hr]
i-Butane 392.2
i-Butene 13543.9
n-Butane 2318.5
i-Pentane 40094.1
1-Pentene 49783.6
2M-13-C4== 1475.2
Cyclopentene 2345.5
3M1C5= 2162.2
Cyclopentane 1138.2
23-Mbutane 5138.8
2-Mpentane 30575.8
2M1C5= 3221.3
1-Hexene 12306.8
n-Hexane 6004.2
Conditions
Temperature [F] 100
Pressure [psia] 114.6
Mass Flow [lb/hr] 364008.7
Liq. Vol Flow [barrel/day] 32784.7
For more information on
adding a Mixer, refer to
Section 5.1 - Mixer in the
Operations Guide.
For more information on
adding a Heat Exchanger,
refer to Section 4.3 - Heat
Exchanger in the
Operations Guide.
5-10 Modeling the Gasoline Fractionator
5-10
28. In the Parameters page of the Heat Exchanger property view,
change the Heat Exchanger Model to Exchanger Design (Weighted).
5.3 Modeling the Gasoline
Fractionator
The Gasoline fractionator is modeled as a distillation column in HYSYS
using a Partial Reflux Condenser.
1. Add a distillation column with a partial condenser. In the
Connections page, name the liquid distillate Light Gasoline, the
overhead vapor draw as Vent and the bottoms liquid as Medium
Gasoline. Cond-q and Reb-q are the condenser and reboiler heat
loads respectively.
2. The tower has 20 theoretical stages, and the feed to the tower enters
on Stage 13.
3. The pressure in the condenser is set at 240 kPa, the pressure drop
across the condenser is 55.16 kPa and the bottom reboiler pressure
is at 350 kPa.
Figure 5.10
For more information on a
distillation column, refer to
Chapter 8 - Column in the
Operations Guide.
Clean Fuels Pkg Tutorial 5-11
5-11
4. On the Monitor page, enter a Reflux Ratio estimate of 1.0 and turn-
off this specification. Set the Ovhd Vapor Rate to 0.0 MMSCFD, the
distillate rate to 1.213e+004 barrel/day (Volume).
5. Add a TBP End Point Volume Percent column specification for
Liquid Distillate at 150F (65.56C).
The figure below shows the Monitor page after adding a TBP End
Point Volume Percent column.
Figure 5.11
Figure 5.12
5-12 Modeling the Gasoline Fractionator
5-12
6. Click on the Parameters tab, and enter a top stage temperature
estimate of 140F and a Tray 1 temperature estimate of 180F. Enter
a bottoms reboiler temperature estimate of 300F.
7. Run the column and examine the column performance.
Before running the column, ensure that the outlet streams are updated.
Check the Update Outlets checkbox for the column to automatically
update the outlet streams. By default the Update Outlets checkbox is
checked.
Figure 5.13
Clean Fuels Pkg Tutorial 5-13
5-13
5.3.1 Exercises
1. Add a HYSYS Spreadsheet (Sulphur Calculations) to calculate the
total sulphur content in ppm wt of light gasoline.
Figure 5.14
Spreadsheet Connections
Cell Object Variable
D2 Light Gasoline Comp Mass Flow, 2C3Mercaptan
D3 Light Gasoline Comp Mass Flow, nPMercaptan
D4 Light Gasoline Comp Mass Flow, Thiophene
B6 Light Gasoline Mass Flow
B7 Fractionator Spec Value TBP End Point
5-14 Modeling the Gasoline Fractionator
5-14

2. Find the Light Naphtha TBP End Point that corresponds to less than
10 ppm wt and 1 ppm wt Thiophene Sulphur.
Figure 5.15
Figure 5.16
Clean Fuels Pkg Tutorial 5-15
5-15
5.4 Plot Utility
1. Begin a new HYSYS case, add a Fluid Package using the Clean Fuels
Pkg and add the two components 1-Propanethiol and n-Hexane.
Enter the Simulation Environment.
2. Open the Excel Spreadsheet Txy Plot Utility, and connect to HYSYS.
3. Plot a Txy Diagram for system 1-Propanethiol-n-Hexane at
101.325kPa.
4. Find the azeotrope temperature and composition.
Ans. Experimental Data. (1PRSH) x
azeo
=0.5570, T
azeo
=147.83F.
Figure 5.17
5-16 Plot Utility
5-16
References 6-1
6-1
6 References
1
Halbert, T. R., Brignac, G. B., Greeley, J. P., Demmin, R. A. and Roundtree, E. M.,
Getting Sulfur on Target, Hydrocarbon Engineering, June 2000, pp.1-5.
2
Golden, S. W., Hanson, D. W. and Fulton, S. A., Use Better Fractionation to
Manage Gasoline Sulphur Concentration, Hydrocarbon Processing,
February 2002, pp. 67-72.
3
Twu, C.H., Sim, W.D. and Tassone, V., A versatile liquid activity model for SRK,
PR and a new cubic equation-of-state TST, Fluid Phase Equilibria 194-197,
2002, pp. 385-399.
4
Twu, C.H., Bluck, D., Cunningham, J.R. and Coon, J.E., Fluid Phase Equilibria,
69, 1991, pp. 33-50.
5
Wong, S.H. and Sandler,S.I., 1992, AIChE J., 38, 1992, pp. 671-680.
6
Twu, C.H., Wayne, D., and Tassone, V., Liquid Activity Coefficient Model for
CEOS/AE Mixing Rules Fluid Phase Equilibria, 183-184, 2001, pp. 65-74.
7
Twu, C.H., Coon, J.E. and Bluck, D., Fluid Phase Equilibria, 150-151, 1998, pp.
181-189.
6-2 References
6-2
I-1
Index
C
Clean Fuels Pkg
adding 4-4
tutorial 5-15-15
Clean Fuels Pkg Extension
installing 4-3
user interface 4-5
using 4-4
Clean Fuels Pkg View 4-6
NRTLTST tab 4-6
TST CEOS tab 4-7
E
Estimation Methods 3-7
F
Fractionator design
through accurate VLE models 2-72-10
G
Gasoline Sulphur species distribution 2-22-4
I
Installing
Clean Fuels Package Extension 4-3
L
Light/Medium Gasoline fractionation 2-52-7
M
Modeling the Gasoline Fractionator 5-10
N
NRTLTST tab 4-6
User Data 4-7
P
Plot Utility 5-15
R
Requirements
software 4-2
system 4-2
T
Thermodynamic Model 3-23-7
estimation methods 3-7
TST CEOS tab 4-7
U
User Data 4-7
User Interface
Clean Fuels Pkg Extension 4-5
I-2 Index
I-2