aspenhysyscleanfuels2006 5 usr
TRANSCRIPT
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Aspen HYSYSClean FuelsPropertyPackage
Users Guide
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Version Number: 2006.5October 2007
Copyright (c) 1981-2007 by Aspen Technology, Inc. All rights reserved.
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ix
Table of Contents
Technical Support..................................................... v
Online Technical Support Center ............................vi
Phone and E-mail................................................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.............................. 2-8
3 Clean Fuels Property Package............................3-1
3.1 Introduction .................................................... 3-2
3.2 Thermodynamic Model ...................................... 3-2
4 Clean Fuels Pkg Extension ....................................4-1
4.1 Using the Clean Fuels Pkg Extension................... 4-2
4.2 Clean Fuels Pkg Extension User Interface ............ 4-3
4.3 Clean Fuels Pkg Property View ........................... 4-4
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
A References ...........................................................A-1
Index.................................................................... I-1
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x
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Introduction 1-1
1-1
1 Introduction
1.1 Meeting New Sulphur Levels in Motor Gasoline.............................. 3
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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 thevery 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 guide 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 guide
describes the property package property views as well as itscapabilities. 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 property
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.
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Introduction 1-3
1-3
1.1 Meeting New Sulphur
Levels in MotorGasolineWith 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 wereapproximately 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 involvechoosing 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 tothe construction of flowsheet models is the accurate VLE
representation of thiol containing mixtures of hydrocarbons.
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1-4 Meeting New Sulphur Levels in
1-4
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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 ......................................................... 8
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2-2 Gasoline Sulphur Species
2-2
2.1 Gasoline Sulphur
Species DistributionVarious 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
levels2. Therefore knowing the temperature range where the
various sulphur species distil 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.
Essential for the accurate prediction of azeotropes occurringbetween thiols and hydrocarbons is the accurate calculation of
pure component vapor pressures. For this, the most up to date
Component nameHYSYS Sim
NameNPB F
BPT Range
F
HYSYS Comp
IDFormula
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 C3H8SThiophene 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
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Gasoline Fractionation 2-3
2-3
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 950C3H6O2S 3-MERCAPTOPROPIONIC ACID 1873 3153
COS CARBONYL SULFIDE 1893 355
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2-4 Gasoline Sulphur Species
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 ratio2. A highly fractionated
gasoline sample will be discontinuous up to about 390F due tothe 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 inthe 390-430F heavy gasoline. Above 390F the total sulphurincreases significantly with temperature.
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
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Gasoline Fractionation 2-5
2-5
2.2 Light/Medium Gasoline
FractionationAs sulphur content of motor gasoline is mandatorily reduced,
gasoline fractionation will become increasingly more important.
Light gasoline thiophene content determines the total sulphur
content of a treated gasoline stream. The IBP-140Fhydrocarbons contain primarily C2and C3mercaptans 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 stronghydrocarbon-thiol molecular interactions, thiophene distils with
hydrocarbons between 140F and 200F. Peak thiopheneconcentration occurs at about 165-170F boiling range2.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 inFigure 2.1. The predicted peak sulphurconcentration occurs at 168F. Sharp fractionation of the light/medium gasoline can increase yield significantly while still
meeting treated product sulphur levels2.
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2-6 Light/Medium Gasoline
2-6
The table below shows theSimulated 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 0.1135% 151.77 10.9
40% 168.61 1354.0
45% 182.07 36.8
50% 196.67 0.00
55% 220.88 0.00
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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 distil with C6 hydrocarbons boiling above140F. Thiophene content peaks in the 165-170F boiling rangeso increasing levels of 140F+ material increases the treatedproduct 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 materialmust be controlled to meet product stream sulphur targets. The
140-160F boiling range hydrocarbons make up 7-9 wt% of thetotal FCC gasoline2, light gasoline yield can be increased
significantly with good fractionation by lowering the amount of
140-170F boiling material in light gasoline product which allowshigher light gasoline yield. Sharp fractionation is achieved
through an appropriate number of column trays, controllingreflux and energy input.
The table that lists the sulphur compounds together withthe hydrocarbon boiling point ranges and HYSYS component
information in Section 2.1 - Gasoline Sulphur SpeciesDistribution, lists the sulphur species that are present inlight gasoline.
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2-8 Improve Fractionator Design
2-8
2.3 Improve Fractionator
DesignHere the fractionation objective is to determine the optimum
number of trays and reflux that will result in sharp fractionation
of light and medium gasoline. The optimum values are achieved
using accurate VLE models.
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.
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 AEmixing 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
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Gasoline Fractionation 2-9
2-9
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 2.2compares 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 vapour 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.
With a highly accurate VLE thermodynamic model, up to date
binary and pure component databases as well as reliableestimation routines, the simulation of gasoline fractionation
towers can be used to better optimize new designs. For existing
Figure 2.2
VLE Diagram for nPropylMercapatn and Hexane at 1 atm
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2-10 Improve Fractionator Design
2-10
equipment, towers can be rated accurately for performance
changes where ultra low sulphur levels are required.
In the optimization of a gasoline fractionator, two designvariables are considered. Increasing the column number of
trays2and 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.
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
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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
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3-2 Introduction
3-2
3.1 IntroductionThe Clean Fuels Property Package is a specially designedproperty 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 vapour pressure alpha function
is available that is correlated against DIPPR vapour 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 forazeotropes 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 ModelSelecting an appropriate thermodynamic model to represent
Clean Fuels processes requires the selection of an appropriatecubic equation of state that will allow better prediction of liquid
densities of mid-range to heavy hydrocarbons and polar
components. Also a highly accurate vapour 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 modelled 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.
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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)3to
represent Clean Fuels Processes. The TST cubic equation is
represented as follows:
and can be rewritten in the form,
The values of aandbare at the critical temperature and arefound 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 Zcfrom the SRK and PR equations are both larger
than 0.3 while Zcfrom the TST equation is slightly below it,
closest to the real one for many substances.
A prerequisite for the accurate VLE representation of thiol-
hydrocarbon systems in the entire composition range is the
accurate calculation of pure component vapour pressures.
(3.1)
(3.2)
(3.3)
(3.4)
(3.5)
P RT
v b-----------
a
v2
2.5bv 1.5b2
+--------------------------------------------=
P RT
v b-----------
a
v 3b+( ) v 0.5b( )---------------------------------------------=
a Tc( ) 0.427481R2
Tc2
Pc=
b 0.086641RTc Pc=
Zc 0.296296=
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3-4 Thermodynamic Model
3-4
You can use the Twu alpha correlation4.
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 vapour 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 Rules3. The zero-pressure mixing
rules for the cubic equation of state mixture a and b parametersare:
(3.6)
(3.7)
(3.8)
(3.9)
bvdwis used for b.
TrN M 1( )
e
L 1 TrNM
( )
=
0( ) 1( ) 0( )( )+=
a*
b* avd w
*
bvd w*
----------- 1
Cv0---------+
A0E
RT-------
A0vd wE
RT-------------- ln
bvd w
b-----------
=
b xixj1
2--- bi bj+( )
j
i
=
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Clean Fuels Property Package 3-5
3-5
avdwand bvdware 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 Cv0. Cv0is a function of the reduced liquid volume atzero pressure v0*=v0/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 6is used to describe
both a van der Waals fluid and a highly non-ideal mixture:
When ijand Gijare calculated using the parameters inEquation (3.13)and Equation (3.14), the NRTL equation is
obtained.
(3.10)
(3.11)
(3.12)
(3.13)
Cv01
w u( )-----------------ln
v0*
w+
v0*
u+---------------
vd w
=
A0vd wE
RT--------------
Avd wE
RT--------------- Cv0
avd w*
bvd w*
----------- xiai
*
bi*
-----
i
= =
GE
RT------- xi
i
n
xj
ji
Gji
j
n
xkGki
k
n
-------------------------=
jiAji
T
------=
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3-6 Thermodynamic Model
3-6
However, Equation (3.12)can also recover the conventionalvan der Waals mixing rules when the following expressions are
used for ijand Gijinstead:
where:
The TST mixing rules in Equation (3.8)are density dependent
through the function Cv0. Because of this density function, the
mixing rule is able to reproduce almost exactly the incorporated
GEmodel. Cv0as defined by Equation (3.10)is calculated from
v0*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 arepresent, for example. When this occurs, some sort of
extrapolation for v0*must be made. To omit the need for the
calculation of v0*from the equation of state, the zero-pressure
liquid volume of the van der Waals fluid, v0*vdw, is a constant, r:
Substituting Equation (3.18)into Equation (3.10), Equation
(3.10)becomes:
(3.14)
(3.15)
(3.16)
(3.17)
(3.18)
(3.19)
Gji exp ji ji( )=
ji1
2---ij bi=
Gjibj
bi----=
ijCv0
RT---------
ai
bi--------
aj
bj--------
2
2kij
ai
bi--------
aj
bj--------+=
v0vd w*
r=
Cr1
w u( )-----------------ln
r w+
r u+------------
=
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Clean Fuels Property Package 3-7
3-7
A universal value of r=1.18 has been determined from
information on the incorporated GEmodel and is recommended
by Twu et al.7for use in the phase equilibrium prediction for all
systems.
3.2.1 Estimation MethodsFor systems containing thiols and hydrocarbons, some
hydrocarbons and petroleum fractions form azeotropes with
thiols. In cases where 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 formazeotropes. 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.
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3-8 Thermodynamic Model
3-8
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Clean Fuels Pkg Extension 4-1
4-1
4 Clean Fuels Pkg
Extension
4.1 Using the Clean Fuels Pkg Extension.............................................. 2
4.1.1 Adding a Clean Fuels Pkg ..........................................................2
4.2 Clean Fuels Pkg Extension User Interface...................................... 3
4.3 Clean Fuels Pkg Property View....................................................... 4
4.3.1 NRTLTST Tab ........................................................................... 4
4.3.2 TST CEOS Tab..........................................................................5
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4-2 Using the Clean Fuels Pkg Extension
4-2
4.1 Using the Clean Fuels
Pkg ExtensionYou 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.
4.1.1 Adding a Clean Fuels PkgTo add a Clean Fuels Pkg to an existing HYSYS case:
1. From the Simulation Basis Manager, click on the Fluid Pkgstab.
2. Click the Addbutton to add a Clean Fuels Pkg. The FluidPackage property view appears.
3. In the Property Pkg Filter group, click the MiscellaneousTypesradio button.
Refer to Chapter 2 -Fluid Packageof theHYSYSSimulationBasis guide for moreinformation on the HYSYSProperty Package.
http://../HYSYS/Manual%20Source/Simulation%20Basis/Fluid%20Pack/HYSYSBasisFluidPkg.pdfhttp://../HYSYS/Manual%20Source/Simulation%20Basis/Fluid%20Pack/HYSYSBasisFluidPkg.pdfhttp://../HYSYS/Manual%20Source/Simulation%20Basis/Fluid%20Pack/HYSYSBasisFluidPkg.pdfhttp://../HYSYS/Manual%20Source/Simulation%20Basis/Fluid%20Pack/HYSYSBasisFluidPkg.pdf -
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Clean Fuels Pkg Extension 4-3
4-3
4. From the available property packages list select Clean FuelsPkg.
4.2 Clean Fuels PkgExtension UserInterface
The Clean Fuels Pkg Extension user interface is completely
integrated into the HYSYS working environment and conforms toall 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 Guideto familiarize yourself with HYSYS before using the
Clean Fuels Pkg Extension.
Figure 4.1
The View PropertyPackage button allows youto view the Clean Fuels Pkgparameters.
The Clean Fuels Pkgparameters are shown onthe Clean Fuels Pkgproperty view.
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4-4 Clean Fuels Pkg Property View
4-4
4.3 Clean Fuels Pkg
Property ViewLike all HYSYS property views, the Clean Fuels Pkg property
view allows you access to all information associated with a
particular item, such as the interaction parameter pages. You
can specify the binary interaction parameters or regress User
data on the Clean Fuels Pkg property view.
The Clean Fuels Pkg property view has two tabs (NRTLTST and
TST CEOS), and on each tab are groups of related parameters.
4.3.1 NRTLTST TabThe NRTLTSTS tab as shown in Figure 4.2contains the binary
parameters for the activity coefficient model NRTLTST (NRTL-
Twu-Sim-Tassone) used in the TST (Twu-Sim-Tassone) AEMixing
Rules. This tab allows the user to view the binary parameters forthe activity model and to fill-in binary parameters not present in
the database or not calculated from the internal estimation
Figure 4.2
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Clean Fuels Pkg Extension 4-5
4-5
methods.
User DataThe 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.
4.3.2 TST CEOS TabThe TST CEOS tab contains the binary parameters for the TST
(Twu-Sim-Tassone) cubic equation of state (CEOS).
It is recommended that unknown parameters be filled-in atall times using the UNIFAC VLE fill-in method.
Figure 4.3
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4-6 Clean Fuels Pkg Property View
4-6
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 Tc and Pc.
Figure 4.4
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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 .............................................................................. 14
5.4 Plot Utility .................................................................................... 15
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5-2 Introduction
5-2
5.1 IntroductionThe following example demonstrates how to use the Clean FuelsPkg 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 willconsist 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
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Clean Fuels Pkg Tutorial 5-3
5-3
5.2 Flowsheet SetupBefore working with the Clean Fuels Pkg Extension, you mustfirst create a HYSYS case.
1. In the Simulation Basis Manager, create a fluid packageusing the Clean Fuels Pkg. Add the HYSYS Thiol librarycomponents 2C3Mercaptan, nPMercaptan and Thiophene.
Add the paraffins and olefins as shown in the table below,
and then close the Component List property view.
2. Click on the Oil Managertab of the Simulation BasisManager 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
If you are unable to find the component using the defaultSim Name option on the Component List property view, clickon the Full Name/Synonym radio button. Then type thecomponent name in the Match field.
For more information onadding librarycomponents, refer toChapter 1 -Componentsin theHYSYS SimulationBasis guide.
http://../HYSYS/Manual%20Source/Simulation%20Basis/Components/HYSYSBasis%20Components.pdfhttp://../HYSYS/Manual%20Source/Simulation%20Basis/Components/HYSYSBasis%20Components.pdfhttp://../HYSYS/Manual%20Source/Simulation%20Basis/Components/HYSYSBasis%20Components.pdfhttp://../HYSYS/Manual%20Source/Simulation%20Basis/Components/HYSYSBasis%20Components.pdf -
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5-4 Flowsheet Setup
5-4
3. Click the Enter Oil Environmentbutton. The OilCharacterization property view appears.
4. Click the Addbutton. The Assay property view appears.
5. In the Namefield, type FCC Gas Oil.
6. From the Assay Data Typedrop-down list on the Input
Datatab, select TBP.
Figure 5.2
Figure 5.3
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Clean Fuels Pkg Tutorial 5-5
5-5
7. In the Input Data group, click on the Edit Assaybutton. TheAssay Input Table property 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
30.0 226.335.0 239.3
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
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5-6 Flowsheet Setup
5-6
9. After you have entered the assay input data, click the OKbutton to return to the Assay property view.
10.Close the Assay property view to return to the Oil Managerproperty view.
11.Click on the Cut/Blendtab to create a Blend object.
12.Click the Addbutton. The Blend property view appears.
13. In the Namefield, type FCC Gas Oil.
Figure 5.5
Figure 5.6
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Clean Fuels Pkg Tutorial 5-7
5-7
14.From the Cut Option Selectiondrop-down list of theDatatab, 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 property view to return to the Oil Managerproperty view.
18.Click on the Install Oiltab, and in the Stream Namecolumn type FCC Gas Oil as shown in the figure below.
Figure 5.7
Flow Units Flow Rate
Mass 364008 lb/hr
The default Flow Unit is Liquid Volume ensure that you haveselected Mass from the drop-down list before specifying theflow rate.
Figure 5.8
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5-8 Flowsheet Setup
5-8
19.Click the Calculate Allbutton to calculate the all the assaysand blends. Then click the Return to Basis Environmentbutton. The Simulation Basis Manager appears.
20.Click on the Fluid Pkgstab, and then click the View button.
21. From Fluid Package property view, click the View PropertyPackagebutton. The Clean Fuels Pkg property viewappears.
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 property view and the FluidPackage property view.
23. From the Simulation Basis Manager, click the EnterSimulation Environment to build your flowsheet.
Ensure that you have selected the Clean Fuels Pkg in theCurrent Fluid Packages list.
Figure 5.9
For more information onadding a stream, refer toChapter 12 - Streamsinthe HYSYS Operations
Guide.
http://../HYSYS/Manual%20Source/Operations%20Guide/Streams/Streams.pdfhttp://../HYSYS/Manual%20Source/Operations%20Guide/Streams/Streams.pdf -
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Clean Fuels Pkg Tutorial 5-9
5-9
You can also press CTRL Lto leave the Basis Environment.
24.Create two streams named Sulphur Spikeand Light Endsin the Simulation Environment with the following streamconditions and composition.
Ensure that you have the Mass Flow radio button selected in
the Composition Basis group of the Input Composition fromStream property view before specifying the streamcomposition.
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
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
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5-10 Modeling the Gasoline Fractionator
5-10
25.Define the FCC Gas Oil stream conditions as shown in thetable below.
26. Add a Mixer with the outlet stream named FCC Gasoline,and feed streams Sulphur Spike, Light Endsand FCC Gas
Oil.
27.Add a shell and tube Heat Exchanger with a 10 psi pressuredrop 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.
28. In the Heat Exchanger property view, name the tube sidefeed Medium Gasolineand the outlet tube side toHydrotreater.
29.Specify the shell side feed FCC Gasoline, and name theoutlet shell side Feed to Fractionator.
30.Specify a stream temperature of 223Ffor Feed toFractionator.
31. In the Parameters page of the Heat Exchanger propertyview, change the Heat Exchanger Model to ExchangerDesign (Weighted).
5.3 Modeling the GasolineFractionator
The Gasoline fractionator is modeled as a distillation column inHYSYS using a Partial Reflux Condenser.
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
Conditions
For more information onadding a Mixer, refer toSection 6.3 - Mixerinthe HYSYS OperationsGuide.
For more information onadding a Heat Exchanger,refer to Section 4.4 -Heat Exchangerin theHYSYS OperationsGuide.
http://../HYSYS/Manual%20Source/Operations%20Guide/Piping%20Equipment/PipingEquipment.pdfhttp://../HYSYS/Manual%20Source/Operations%20Guide/Heat%20Transfer%20Equipment/HeatTransferEquipment.pdfhttp://../HYSYS/Manual%20Source/Operations%20Guide/Heat%20Transfer%20Equipment/HeatTransferEquipment.pdfhttp://../HYSYS/Manual%20Source/Operations%20Guide/Heat%20Transfer%20Equipment/HeatTransferEquipment.pdfhttp://../HYSYS/Manual%20Source/Operations%20Guide/Heat%20Transfer%20Equipment/HeatTransferEquipment.pdfhttp://../HYSYS/Manual%20Source/Operations%20Guide/Piping%20Equipment/PipingEquipment.pdf -
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Clean Fuels Pkg Tutorial 5-11
5-11
1. Add a distillation column with a partial condenser.
2. In the Connectionspage, name the liquid distillate LightGasoline, the overhead vapor draw as Vent and the
bottoms liquid as Medium Gasoline. Cond-qand Reb-qare the condenser and reboiler heat loads respectively.
3. The tower has 20theoretical stages, and the feed to thetower enters on Stage13.
4. The pressure in the condenser is set at 240 kPa, thepressure drop across the condenser is 55.16 kPa andthebottom reboiler pressure is at 350 kPa.
5. On theMonitorpage, enter a Reflux Ratio estimate of 1.0and turn-off this specification. Set the Ovhd Vapor Rate to0.0 MMSCFD, the distillate rate to 1.213e+004 barrel/day (Volume).
Figure 5.10
For more information on adistillation column, referto Chapter 2 - Column
Operations in theHYSYS OperationsGuide.
http://../HYSYS/Manual%20Source/Operations%20Guide/Column/Column.pdfhttp://../HYSYS/Manual%20Source/Operations%20Guide/Column/Column.pdf -
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5-12 Modeling the Gasoline Fractionator
5-12
6. Add a TBP End Point Volume Percent column specification forLiquid Distillate at 150F (65.56C).
The figure below shows the Monitor page after adding a TBP
End Point Volume Percent column.
7. Click on the Parameters tab, and enter a top stagetemperature estimate of 140Fand a Tray 1 temperature
estimate of 180F. Enter a bottoms reboiler temperatureestimate of 300F.
Figure 5.11
Figure 5.12
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Clean Fuels Pkg Tutorial 5-13
5-13
8. Run the column and examine the column performance.
Before running the column, ensure that the outlet streams
are updated. Select the Update Outlets checkbox for thecolumn to automatically update the outlet streams. Bydefault the Update Outlets checkbox is selected.
Figure 5.13
Figure 5.14
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5-14 Modeling the Gasoline Fractionator
5-14
5.3.1 Exercises1. Add a HYSYS Spreadsheet (Sulphur Calculations) to
calculate the total sulphur content in ppm wt of lightgasoline.
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
Figure 5.15
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Clean Fuels Pkg Tutorial 5-15
5-15
2. Find the Light Naphtha TBP End Point that corresponds toless than 10 ppm wt and 1 ppm wt Thiophene Sulphur.
5.4 Plot Utility1. Begin a new HYSYS case, add a Fluid Package using the
Clean Fuels Pkg and add the two components 1-Propanethioland n-Hexane. Enter the Simulation Environment.
2. Open the Excel Spreadsheet Txy Plot Utility, and connectto 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) xazeo=0.5570,
Tazeo=147.83F.
Figure 5.16
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5-16 Plot Utility
5-16
Figure 5.17
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References A-1
A-1
A 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 PhaseEquilibria, 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.
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A-2
A-2
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I-1
IndexC
Clean Fuels Pkgadding 4-2
NRTLTST tab 4-4property view 4-4
TST CEOS tab 4-5tutorial 5-15-15
Clean Fuels Pkg Extension
user interface 4-3using 4-2
E
Estimation Methods 3-7
F
Fractionator designthrough accurate VLE models 2-82-10
G
Gasoline Sulphur species distribution 2-22-4
L
Light/Medium Gasoline fractionation 2-52-7
M
Modeling the Gasoline Fractionator 5-10
N
NRTLTST tab 4-4User Data 4-5
P
Plot Utility 5-15
R
Requirementssystem 4-2
T
Thermodynamic Model 3-23-7estimation methods 3-7
TST CEOS tab 4-5
U
User Data 4-5User Interface
Clean Fuels Pkg Extension 4-3
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