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SimCentral Simulation Platform Thermodynamics Reference Guide
SimCentral Simulation Platform Thermodynamics Reference Guide
Version 3.2
March 2019
© 2019 AVEVA Group plc and its subsidiaries. All rights reserved.
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Acknowledgements
CSPARSE
To analyze and report proper variable specification, SimCent ral Simulation Platform makes use of
CSPARSE, a library of direct methods for sparse linear systems by Timothy Davis. CSPARSE is free
software and is distribut ed under the GNU Lesser General Public License
(http://www.gnu.org/licenses/lgpl.html) as published by the Free Software Foundation.
The source code for CSPARSE is available at
http://people.sc.fsu.edu/~jburkardt/c_src/csparse/csparse.html.
KLU
SimCent ral Simulation Platform us es KLU as its linear equation solver. KLU is an open-source solver
package with a focus on solving sparse linear systems of equations. Timothy A. Davis distributes K LU as
part of the SuiteSparse software (http://www.suitesparse.com) under the GNU Lesser General Public
License and a University of Florida copyright.
SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide
Contents
Acknowledgements .................................................................................................................. 3
Chapter 1 Thermodynamic Methods by Type ................................................................... 9
System Calculation Met hods ...................................................................................................... 9
Liquid Density Calculation Methods ............................................................................................ 9
Equations of State................................................................................................................... 10
Liquid Activity Methods ............................................................................................................ 10
Generaliz ed Methods .............................................................................................................. 10
Special Data Packages ........................................................................................................... 10
Electrolytes............................................................................................................................. 11
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Contents SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide
Equations ......................................................................................................................... 46
Applications ...................................................................................................................... 46
Limitations ........................................................................................................................ 47
Referenc es ....................................................................................................................... 47
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Correlation 34 ................................................................................................................... 91
Correlation 35 ................................................................................................................... 91
Correlation 36 ................................................................................................................... 92
Correlation 37 ................................................................................................................... 93
Correlation 38 (Viscosity Correlation).................................................................................. 93
Correlation 40 ................................................................................................................... 94
Correlation 41 ................................................................................................................... 95
Correlation 42 ................................................................................................................... 96
Correlation 43 (Kistiakowsky – Watson Equation for Latent Heat) ......................................... 97
Correlation 44 (Watson)..................................................................................................... 97
Correlation 45 ................................................................................................................... 98
Correlation 46 (Zabransky-Ruzica-Majer)............................................................................ 98
Correlation 47 (Wagner – First Form) ................................................................................. 99
Correlation 48 (Wagner – Second Form)........................................................................... 100
Correlation 49 ................................................................................................................. 101
Correlation 53 ................................................................................................................. 102
Correlation 54 ................................................................................................................. 103
Converting UOMs for Correlation 38 ................................................................................. 103
Creating a Custom Library from PPDX Data ........................................................................... 104
Specifying an Ambient Temperature for the PPDX Data .......................................................... 105
Adding Units of Measures to the PPDXImport Tool .................................................................. 105
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C HAPTER 1
Thermodynamic Methods by Type
In This Chapter
System Calculation Met hods ........................................................................................................... 9
Liquid Density Calculation Methods.................................................................................................. 9
Equations of State ........................................................................................................................ 10
Liquid Activity Methods.................................................................................................................. 10
Generaliz ed Methods .................................................................................................................... 10
Special Data Packages ................................................................................................................. 10
Electrolytes .................................................................................................................................. 11
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SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide Thermodynamic Methods by Type
You can use an equation of state as your liquid density calculation method only if you also use that
equation of state as your system calculation method. To use one of the equations of state as your liquid
density calculation method, in the System list, select the equation of state, and then in the Liquid
Density list, select Use system method.
Note: In general, equations of state are not good at predicting liquid density. You may want to use a more
suitable method to calculate liquid density.
Generalized Methods
COSTALD Method on page 16
Library Correlations on page 23
Rack ett Method on page 30
Special Data Packages
API - American Petroleum Institute Liquid Density on page 13
Equations of State
The following equations of state are available in SimCentral Simulation Platform:
PR - Peng-Robinson on page 24
PRM - Peng-Robinson Modified Panagiotopolous-Reid on page 26
Redlich-K wong Method (RK) on page 31
SRK - Soave-Redlich-K wong on page 33
SRK M - Soave-Redlich-K wong Modified Panagiotopoulos-Reid on page 36
Generalized Methods
The following generalized methods are available in SimCentral Simulation Plat form:
COSTALD Method on page 16
GS - Grayson-Streed Method on page 18
IGS - Improved Grayson-Streed Method on page 22
Library Correlations on page 23
Rack ett Method on page 30
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Note: SimCentral Simulation Platform uses the IF97 method only for Steam fluids. You cannot use
the IF97 method for Composi tional fluids.
Electrolytes
You can use the following method to handle electrolytes:
Bosen-E ngels Method on page 14
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SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide
C HAPTER 2
Thermodynamics Methods by Name
In This Chapter
API - American Petroleum Institute Liquid Density........................................................................... 13
Bosen-E ngels Method ................................................................................................................... 14
COS TALD Method ........................................................................................................................ 16
General Two-Parameter Equation of State ..................................................................................... 18
GS - Grayson-Streed Method ........................................................................................................ 18
IF97 - IAPWS Industrial Formulation 1997 ...................................................................................... 21
IGS - Improved Grayson-Streed Method ........................................................................................ 22
Library Correlations....................................................................................................................... 23
NRTL - Non-Random Two-Liquid Method ....................................................................................... 23
PR - Peng-Robinson ..................................................................................................................... 24
PRM - Peng-Robinson M odified Panagiotopolous-Reid ................................................................... 26
Rackett Method ............................................................................................................................ 30
Redlich-Kwong Method (RK) ......................................................................................................... 31
Regular Solution Theory Method.................................................................................................... 32
SRK - Soave-Redlich-K wong ......................................................................................................... 33
SRKM - Soave-Redlich-Kwong Modified Panagiotopoulos-Reid ....................................................... 36
UNIFA C - Universal Functional Activity Coefficient Method .............................................................. 39
UNIQUA C - UNIversal QUAsi-Chemical Met hod ............................................................................. 43
Wilson Method.............................................................................................................................. 46
Equations
The actual liquid density is calculated according to:
Cact (1)
act
L
60L
C60
where:
Lact= actual liquid density
L60= liquid density at 60°F
Cact = actual correction factor
C60 = correction factor at 60°F
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Applications
The API method works well for most hydrocarbon systems, provided that the reduced temperature is less
than 1.0.
References
1. American Petroleum Institute, 1978, Technical Data Book - Petroleum Refining, 5th Ed., 6-45 - 6-46.
Bosen-Engels Method
The Bosen-Engels method relies on a specialized configuration for Fluids within SimCentral Simulation
Platform. It uses the same thermodynamic calculations as the NRTL method but uses an additional
reaction submodel to include reaction equilibrium as part of the phase and composition calculations.
To use the Bosen-Engels method, you need a thermody namic library that contains the property data for
the ionic and pure component species in your equilibrium reactions. The default SimSci library should
contain the required dat a for the pure component species, but you may need to create a custom library
with custom data banks that include binary interaction data and component properties for all ionic
species. See Managing Thermodynamic Libraries on page 66 and Creating a Custom Library from
PPDX Data on page 104 for more information.
To use the Bosen-Engels method, you also need a reaction submodel that defines the reaction kinetics
of your system. Typically, this includes equations for the rate constant and the reaction rates that you
develop from empirical data for the reaction system. See Reaction Submodels on page 14 for more
information.
Reaction Submodels
To properly use the Bosen-Engels methods you must create a reaction submodel that inclu des
equations for the rate constant and the reaction rates. The equations depend on the empirical reaction
data that you have gathered for your reaction system.
In most cases, you can use the following generic equilibrium reactions and equations to define your
reaction system. If your reaction contains more products or reactants than the generic equilibrium
reaction, you must add more equations for eac h species so that your reaction submodel accurately
defines your reaction kinetics.
The following equations give a generic equilibrium reaction along with a generic equilibrium constant
equation.
aA bB
ka
cC dD
ln ka T A1
B1
C1 ln T D1T E1T 2
T
where
ka is the equilibrium constant
a , b , c, and d are the stoichiomet ric coefficients
A1 , B1, C1, D1 , and E1 are dimensionless coefficients
T is the temperat ure
We can calculate equilibrium constants for all the reactions in the system in this way. If your system
contains more than one equilibrium reaction, you should add equations and variables for all the
equilibrium constant equations to your reaction submodel.
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For electrolyte reactions, we can simplify the products of t he dissociation into a single c omplex consisting
of the ion and solvent molecules. For ex ample, the reaction equation scheme for an H 2SO4 -H2 O system
is as follows:
aH 2 SO4 bH 2O
ka
vC
where
C± represents the combination of two different ions (H3O+ and SO4--*2H2O)
For simplicity, the model does not differentiate between positively and negatively charged complexes.
We can formulat e the equilibrium reaction with an equilibrium constant according to the following
equation:
X Cv Cv
ka T
X a
H 2 SO4 Ha SO
2 4
X b
b
H 2O H 2O
where
Xi is the liquid mole fraction of component i in the solution
i is the activity coefficient of component i
We can calculate ka according to the following equation, as before:
ln ka T A1
B1
C1 ln T D1T E1T 2
T
After you configure your reaction submodel with all the required rate constant equations and reaction
rate equations, you can then add it to a Fluid to us e the reaction submodel in all model instances that use
the Fluid. You also use the reaction submodel as a replaceable submodel in a reactor model, such as the
CNV R, EQR, CS TR, and PFR models in the Proc ess library, as well as in the Source from the
experimental Electrolytes library. The Source in the Electrolytes library propagates the reaction
submodel throughout the simulation. Please cont act SimSci Technical Support if you would like a copy of
the Electrolytes library.
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SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide Thermodynamics Methods by Name
c. In the Ref H column, enter the enthalpy of the liquid at 298.15 K (25°C). You may need to
calculate the value by subtracting the latent heat of vaporization from the ideal gas heat of
formation at 298. 15 K (25°C).
8. In the Model s area, in the Reaction box, type the name of the reaction submodel that you want to
use for the fluid.
9. In the Pure Component User Data Bank box, type the name of the user data bank that contains the
component property data for your electrolyte species.
Limitations
The Bosen-Engels method has the following limitation:
Temperature: 0 to 240°C
Concentration: 0 to 96 wt%
References
1. Bosen, A. and Engels, H., 1988, "Description of the phase equilibrium of sulfuric acid with the NRTL
equation and a solvation model in a wide concentration and temperat ure range", Fluid Phase
Equilibria, 43, 213-230.
2. Nilges, J., 1991, "Vapor-liquid equilibrium of the system H2SO4-SO3", Fluid Phase Equilibria, 68,
247-261.
COSTALD Method
The Corresponding States Liquid Density model (COS TA LD) was developed to accurately predict the
liquid densities of liquid natural gas. It is a corresponding states model and is 98.8 % accurate in
predicting the densities of light hydrocarbon mixtures.
This model uses two characteristic paramet ers for each pure component in the mixture - a characteristic
volume, V , and a t uned acentric factor, SRK. The acentric factor is chos en such t hat the SRK (see "S RK
*
- Soave-Redlich-K wong" on page 33) equation of state best matches the vapor pressure data. Typically,
this tuned acent ric factor varies little in value from the standard acentric factor.
Standard Equations
The saturated volume is given by:
Vr ,0 1 SRKV r ,
Vs
V*
4
Vr , 0 1 Ak (1 Tr ) k 3 , 0.25 Tr 0.95
k 1
3 k
Bk Tr
Vr , k 0 , 0.25 T 1.0
Tr 1.00001 r
where
Vs is the saturated molar volume
V* is the characteristic volume
Vr is the reduced volume
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Mixture Equations
For mixtures, the software uses the following mixing rules:
xi x jVij*Tc ,ij
i j
Tc ,m
Vm*
1 * 2 3 *1 3
Vm* xiVi 3 xiVi xiVi
*
4 i i i
Vij*Tc,ij Vi*Tc,iV j*Tc, j
12
where
subscript m refers to mixture properties
Compressed Liquids
For compressed pure liquids and liquid mixtures, the original work was extended by Thomson et al. in
1982, adding a pressure correction o f the form:
BP
V Vs 1 C ln
B Psat ,
where
B and C are constants dependent on composition
P is the pressure
Psat is the saturated vapor pressure obtained from a generalized pressure relationship
V is the molar volume
Applications
The COS TALD method is valid for aromatics and light hydrocarbons up to reduced temperatures of 0.95.
*
The databanks contain the COS TALD characteristic volume V for many components. However, if the
characteristic volume for a pure component is not available, the soft ware uses the critical volume of the
pure component, Vc. If the characteristic volume for a petroleum or assay pseudocomponent is not
available, the software back-calculates a characteristic volume to provide a correct specific gravity for the
pseudocomponent.
References
1. Hankinson, R. W., and G. H. Thomson, 1979, A New Correlation for Saturated Densities of Liquids
and Their Mixtures, AIChE J., 25(4), 653.
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SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide Thermodynamics Methods by Name
2. Thomson, G. H., Brobst, K. R., and Hankinson, R. W., 1982, An Improved Correlation for Densities of
Compressed Liquids and Liquid Mixtures, AIChE J., 28(4), 671.
RT aT
P 2
v b v ubv wb 2
where:
P = pressure
R = the ideal gas constant
T = absolute temperat ure
v = molar volume
a = at the critical temperature a c, is the first derivative of pressure with volume set to zero
b = at the critical temperature b c, is the second derivative of pressure with volume set to zero
u , w = constants (typically integers)
Different values for the constants u and w give different specialized equations of state, such as the van
der Waals equation, the P R - Peng-Robinson on page 24 equation, and the Redlich-K wong Method (RK)
on page 31 equation.
GS - Grayson-Streed Method
2
The Grayson-Streed (GS ) method is based on the Chao-Seader method with special emphasis on
hydrogen. It represents an attempt by Grayson and Streed to extend the Chao -Seader approach to the
higher temperatures and pressures encountered in oil refining. Gr ayson and Streed also fit special
equations for the liquid fugacities of methane and hydrogen by using data available from hydrocracking
operations.
Equations
The Grayson-Streed method is based on a heterogeneous, asymmetric approach, in which the
distribution coefficient Ki is calculated as follows:
yi f i L* i iL* i
Ki V
xi PiV i
where the three factors are calculated by using a different model:
The pure liquid fugacity coefficient, i L* , is calculated by using a specific corresponding states
method.
The liquid activity coefficient, i , is calculated by using the regular solution model
The vapor phase fugacity coefficient, i V , is computed from the Redlich-Kwong (RK ) cubic equation
of state.
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Thermodynamics Methods by Name SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide
log iL* log i( 0) log i(1)
where is the acentric factor. When the component at hand is hydrogen or met hane, the acentric factor
is zero.
The first term on the right-hand side of the equation represents the fugacity coefficient of "simple
fluids". The second term is a correction accounting for departure of the properties of real fluids from those
of "simple fluids."
The quantity i depends only on reduced temperature and reduced pressure. It was fitted with the
(0)
2
following function by Chao and Seader :
log i( 0) A0
A1
Tr
A2Tr A3Tr2 A4Tr3
Pr A5 A6Tr A7Tr2 Pr2 A8 A9Tr log Pr
where Tr and Pr are the reduced temperature and pressure of the component at hand.
1
Coefficients for this equation were det ermined by Grayson and Streed and they are present ed in
Table 1.
The quantity i similarly depends only on reduced t emperature and reduced pressure and was fitted by
(1)
2
Chao and Seader :
log i(1) 4.23893 8.65808Tr
1.22060
Tr
3.15224Tr3 0.025Pr 0.6
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SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide Thermodynamics Methods by Name
i i
2
ln i
RT
where
i is the molar volume of component i
i is the solubility parameter of component i
is the solubility parameter for the solution
The solubility parameter is calculated as follows:
x
i i n i i i
n n
i 1 i 1
x j j
j 1
The quantity i is the volume fraction, that is, the ratio of t he molar volume of component i to the weighted
molar volume of the mixture.
Fugacity Coefficient in a Vapor Phase
The soft ware calculates the fugacity coefficients by using the same equations from the Redlich -K wong
equation of state. The Redlich-K wong equation of state is a specific case of the General Two-Parameter
Equation of State on page 18 in which u = 1 and w = 0 to get the following equation:
RT aT
P 2
v b v b 2
Limitations
Grayson and Streed modified the Chao -Seader correlation in 1963 by fitting data over a wider range of
conditions and hence deriving different constants for the equations that give the fugacity coefficients of
the pure liquids. This method supplies special coefficients for hydrogen and met hane because typical
application temperat ures are far above the critical points of these two compon ents. Grayson and
Streed's modifications have extended the application range for hydrocarbon systems up to 800°F and
3000 psia, but the lower limits imposed by Chao and Seader still apply:
Pressure: Up to 3000 psia, but not exceeding 0.8 of the critical pressure of the system.
Temperature: - 100°F to 800°F, and pseudo-reduced temperature, Tr , of the equilibrium liquid
mixture less than 0.93. The pseudo -reduced temperature is based on the molar average of the
critical temperat ures of the components.
Concentration: Up to 20 mole percent of other dissolved gases in the liquid.
References
1. Grayson, H. G., and Streed, C. W., 1963, Vapor-Liquid Equilibria for High Temperature, High
Pressure Hydrocarbon-Hydrocarbon Systems, 6th World Congress, Frank furt am Main, June 19 -26.
2. Chao, K. C., and Seader, J. D., 1961, A Generalized Correlation of Vapor-Liquid Equilibria in
Hydrocarbon Mixtures, AIChE J., 7(4), 598-605.
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Thermodynamics Methods by Name SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide
3. Pitzer, K.S., Lippmann, D.J., Curl, R.F., Huggins, C. M, and Peterson, D.E., 1955, The Volumetric
and Thermodynamic Properties of Fluids, II. Compressibility Factor, Vapor pressure and entropy of
vaporization, J. Am. Chem. Soc., 77, 3433.
4. Pitzer, K.S., and Curl, R.F., 1957, The Volumetric and Thermodynamic Properties of Fluids, III. The
empirical Equation for the second Virial Coefficient, J. Am. Chem. Soc., 79, 2369.
5. Pitzer, K.S., and Hultgren G.O., 1958, The Volumetric and Thermodynamic Properties of Fluids, V.
Two Component Solutions, J. Am. Chem. Soc., 80, 4793-96.
Equations
1
The model details of the IF97 calculations, described in the PDF from IAPWS , are very verbose and are
not represented here. However, these det ails are not necessary to use IF97 as they are encapsulated
within the steam Fluid State model in SimCentral Simulation Platform.
The IAPWS Industrial Steam Tables are suitable for calculating the following properties for steam and
water, given a temperature and a pressure:
Variable Description
V Specific Volume
H Specific enthalpy
S Specific entropy
Dynamic viscosity
The steam Fluid State model uses the IAPWS internal energy and entropy datums, which state that, at
the triple point (273.16 K, 611.657 Pa), the (saturated) specific liquid internal energy and the specific
entropy are set equal to zero. This results in an enthalpy of saturated liquid at triple point of 0.611783
J/kg.
Applications
Typical applications include industrial systems, like process steam distribution systems and industrial
boilers.
Limitations
The IF97 method, as used in SimCentral Simulation Platform, is valid bet ween temperatures of 0°C and
800°C for pressures bet ween 0.000611 and 100 MPa (t he section labeled "1" in the graph below). This
method is also valid between temperatures of 800°C and 2000°C for pressures between 0. 000611 and
50 MPa (the section labeled "2" in the graph below).
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Note: The following graph is a simplified version of Fig. 1 in the IF97 document referenced earlier. It has
been simplified in order to demonstrate the two ranges of pressure and temperature appropriate for this
method.
SimCent ral Simulation Platform us es the implementation of IF97 officially approved by the International
Association for the Properties of Water and Steam (IAPWS). Refer to the tables in the Reference
document for det ailed information on accuracy and uncert ainty at specified temperatures and pressures.
References
1. The International Association for the Properties of Water and Steam. "Revised Release on the
IAPWS Industrial Formulation 1997 for the Thermodynamic Properties of Water and Steam." The
International Association for the Properties of Water and Steam. August 2007.
http://www.iapws.org/relguide/ IF97-Rev.pdf
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Limitations
The limitations for the IGS met hod are similar to those for the GS method:
Pressure: Up to 3000 psia, but not exceeding 0.8 of the critical pressure of the system.
Temperature: - 100°F to 800°F, and pseudo-reduced temperature, Tr , of the equilibrium liquid
mixture less than 0.93. The pseudo -reduced temperature is based on the molar average of the
critical temperat ures of the components.
Concentration: Up to 20 mole percent of other dissolved gases in the liquid.
References
1. Erbar, J. H., and Edmister, W. C., 1963, Vapor-Liquid Equilibria for High Temperat ure, High
Pressure Hydrocarbon-Hydrocarbon Systems, 6th World Congress, Frank furt am Main, June 19 -26.
Library Correlations
Temperat ure-dependent correlations are available t o calculate many component properties. Coefficients
for these correlations are provided with most components in the supplied component libraries, and
coefficients are estimated for petrocomponents as part of the characterization calculations. Use TDM to
supply your own data for these correlations and to include the resulting coefficients with components in
your custom libraries. See Managing Thermodynamic Libraries on page 66 for more information.
Equations
The expression for the activity coefficients is:
G x xG ji ji j
k xk kjGkj
ln ij
j j ij
G x G x
i
ki k j kj k Gkj xk
k k k
where
bij cij
ij aij d ij ln T eij T f ij T ln T
T T2 (temperature unit is K)
G ji exp ji ji
ij ij ijT
These equations require three parameters, ij , ji , and ij = ji, for each binary. We can make these
parameters temperature dependent, as described in the preceding equations. If you want to represent ij
with only one constant, empirical data shows that you obtain better results over a range of temperatures
if you use only b ij and a ij = cij = 0. The parameter does not vary greatly from binary to binary, and you
can fix it at 0.3 for vapor-liquid systems or 0.2 for liquid-liquid systems to obtain satisfactory results.
For VLE, we use modified Raoult 's law to determine the vapor and liquid compositions:
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SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide Thermodynamics Methods by Name
where
yi is the vapor composition of component i
P,i is the fugacity coefficient for component i at pressure P
xi is the liquid composition of component i
i is the activity coefficient for component i
Pi sat is the saturation pressure for component i
For LLE, we use the relative activity coefficients to determine the compositions for eac h liquid phase:
Applications
The NRTL liquid activity method works well for strongly non-ideal mixtures and for partially immiscible
systems.
We recommend that you do not use petro components in a fluid when you use the NRTL method.
Currently, there are no paramet ers for binaries that include petro components, so we treat them as ideal.
References
1. Renon, H., & Prausnitz, J. M. (1968). Local compositions in thermodynamic excess functions for
liquid mixtures. AIChE J., 14(1), 135-144.
2. Harris, R. E. (1972). DIS TILLA TION PRA CTICES-DIS TILLA TION DESIGNS US ING FLOWTRAN.
Chem. Eng. Prog., 68(10), 56.
PR - Peng-Robinson
The Peng-Robinson equation of state (PR) is a modification of the Redlich -Kwong equation of state and
was published by Peng and Robinson in 1976 [1]. It is similar to the Soave -Redlich-Kwong equation in
0.5
many respects. As with the SRK equation, the a c/Tr term in the Redlich-K wong equation was replaced
with a more general temperature dependent term, a(Tr ).
This equation provides accurate predictions for mixtures of hydrocarbons, but does not accurately
predict the behavior of mixtures of polar components or hydrocarbons wit h light gases such as hydrogen.
However, the simplicity of the equation, and its accuracy for calculating vapor-liquid equilibrium for
hydrocarbon mixtures, allowed it to gain widespread industry popularity.
In addition to fugacity coefficients and K -values, the PR equation can also predict the enthalpy, entropy
and density for the liquid and vapor phases.
Equations
The PR expression is as follows:
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Thermodynamics Methods by Name SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide
RT aT (1)
P 2
V b V ubV wb 2
Note: u = 2 and w = -1
b xibi (2)
i
0.07780RTc,i (3)
bi
Pc,i
i j
where
Tc,i = critical temperature of component i
Pc,i = critical pressure of component i
kij = binary interaction constant for components i and j
The combination formula for calculation of a(Tr ) with the introduction of the term k ij was intended to
improve prediction of the mixture properties.
The remaining equations depend on your Alpha Selection for your Fluid Type in SimCentral Simulation
Platform. You can find the Alpha Selection list on the Fluid Editor, in the Methods section. It appears
only when you select an equation of state in the System list.
If you select Acentric Factor Formulation in the Alpha Selection list, the remaining equations follow
the same formulation as the SRK equation of state:
ai ac ,i i Tr ,i , i
0.42747RTc ,i
2
ac ,i
Pc ,i
i Tr ,i , i 1 M i 1 Tr1,i2
2
Version 3.2 25
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If you select Alpha Databanks in the Alpha Selection list, the remaining equations follow the PR
formulation for a i , but the alpha correlation that the software uses is different for each component and
depends on the alpha data in the data banks that you add to the Alpha Data Banks box.
ai ac ,i i Tr ,i , i
0.45725RTc ,i
2
ac ,i
Pc ,i
where
i (Tr,i ,i ) depends on the data specified in the selected ALP HA data banks
Warning: If you use a custom ALPHA data bank, you should also use a binary interaction data bank that
contains adjusted binary interaction paramet ers that correspond to the alpha data in your custom ALP HA
data bank.
For PR, the default Alpha Selection is Acentric Factor Formulation. We recommend that you use the
default selection.
Applications
All light hydrocarbon proc esses such as natural gas processing and light ends processing in refinery gas
plants. For hydrogen-rich systems the accuracy for the hydrogen solubility may be improved by using a
different alpha formulation or one of the more ad vanced mixing rules.
Using the Peng-Robinson formulation for prediction of mixture properties involves two steps. First, the
component ac entric factor, a(Tr ), is "tuned" for each component such that the component vapor pressure
is accurately predicted. Sec ondly, the t erm k ij is determined from experiment al dat a for the binary system
with components i and j such that the phase equilibria is matched.
This equation has been found to give accurate predictions for non -polar mixtures of hydrocarbons.
In addition to K-values, the PR equation may be used to predict the enthalpies, entropies and densities
for the liquid and vapor phases.
Limitations
The predicted liquid phase densities are not very accurate. The API Liquid Density method is suggested
as an alternative when liquid densities are important and the system in question falls within the intent of
the API density method.
PR does not give accurate predictions for systems of polar and non-polar components. Hydrogen phase
behavior is approximat ed by Peng-Robinson by modification of the acentric factor.
References
1. Peng, D.Y. and D.B. Robinson; Ind. End. Fundam., 15; 59 (1976)
26 Version 3.2
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The thermodynamic databanks in SimCentral TDM supply these parameters for many binary systems of
chemicals to this modified mixing rule.
We also use an improved α correlation developed by SimSci, which provides more accurate vapor
pressure predictions than the original PR formulation for a wide variety of components.
In addition to fugacity coefficients, you can use the P RM method t o predict th e enthalpies, entropies, and
densities for the liquid and vapor phases.
Equations
The PRM method uses the same formulation as the PR equation of state:
RT a T
P 2
V b V 2bV b2
Note: This equation is the general two -parameter cubic equation of state when u = 2 and w = -1.
b xibi
i
0.07780RTc,i
bi
Pc,i
a T xi x j aij
i j
For the mixing rule, that is, the a(T) formulation, the PRM method uses two modifications, the
Panagiotopoulos-Reid modification and a SimSci modification.
The Panagiotopoulos -Reid modification introduces two adjustable parameters, k ij and kji:
kij k ji
When k ij = k ji , the Panagiotopoulos-Reid mixing rule reduces to that of the P R equation of state.
We have tested this mixing rule for several systems:
Low-pressure, non-ideal systems
High-pressure systems
Three-phase systems
Systems with supercritical fluids
The results in all reported cases agree well with experimental data.
Version 3.2 27
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The SimSci modification introduces an additional two adjustable parameters, cij and cji :
cij
aij ai a j 1 k k k x
12
i
ij ij ji
xi x j
xj
c ji
a ji ai a j 1 k k k
12
ji ji ij
xi x j
For binary systems, this mixing rule is identical to the the Panagiotopoulos-Reid mixing rule when c12 =
c21 = 1.
The four adjustable parameters for this final form of the mixing rule are k ij , kji , cij, and cji. For binary,
nonpolar systems where the deviations from ideality are not large or are only weakly asymmetric, only
the two Panagiotopoulos -Reid parameters (k ij and k ji ) are sufficient to fit the data (that is, c12 = c21 = 1).
For non-binary systems for this case, the SimSci mixing rule is identical to the mixing rule propos ed by
2
Harvey and Prausnitz in 1989. For binary, polar and binary, polar -nonpolar systems where the
non-ideality is large or strongly asymmetric, you may need to include the SimSci parameters ( c12 and
c21 ). For binary, polar systems, c12 generally equals c21 . For binary, polar-nonpolar systems, which have
the greatest deviation from ideality, c12 does not equal c21 .
The remaining equations depend on your Alpha Selection for your Fluid Type in SimCentral Simulation
Platform. You can find the Alpha Selection list on the Fluid Editor, in the Methods section. It appears
only when you select an equation of state in the System list.
If you select Acentric Factor Formulation in the Alpha Selection list, the remaining equations follow
the same formulation as the SRK equation of state:
ai ac ,i i Tr ,i , i
0.42747RTc ,i
2
ac ,i
Pc ,i
i Tr ,i , i 1 M i 1 Tr1,i2
2
28 Version 3.2
Thermodynamics Methods by Name SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide
If you select Alpha Databanks in the Alpha Selection list, the remaining equations follow the PR
formulation for a i , but the alpha correlation that the software uses is different for each component and
depends on the alpha data in the data banks that you add to the Alpha Data Banks box.
ai ac ,i i Tr ,i , i
0.45725RTc ,i
2
ac ,i
Pc ,i
where
i (Tr,i ,i ) depends on the data specified in the selected ALP HA data banks
Warning: If you use a custom ALPHA data bank, you should also use a binary interaction data bank that
contains adjusted binary interaction paramet ers that correspond to the alpha data in your custom ALP HA
data bank.
For PRM, the default Alpha Selection is Alpha Databanks. We recommend that you use the default
selection.
Applications
The PRM equation of state is suitable for specific systems of polar and nonpolar compounds for which
the Panagiotopoulos-Reid parameters (k ij and kji ) and the SimSci parameters (cij and cji ) are available in
the thermodynamic databanks in SimCentral TDM or can be determined by regressing experimental
data. Some examples of these types of systems include:
Three-phase separators
Water-hy drocarbon systems, such as those found in FCC gas plants and hy drocrackers
Lube oil and solvent de-waxing units
Natural gas systems that contain polar compounds such as methanol
Limitations
Due to the asymmetric nature of the Panagiotopoulos -Reid mixing rule, you may get slightly different
results for a system that has more than one instance of the same pure component compared to an
identical system that has only one instance of that pure component. For example, if you add two ethanol
components, ethanol-1 and ethanol -2, to a compositional Fluid Ty pe and you split the total ethanol
compositional fraction between them, SimCentral TDM may not calculate the same property values as a
similar compositional Fluid Type that includes only a single ethanol component. The variations between
two such Fluid Types is very small, but we recommend that you use the PRM met hod only for
compositional Fluid Types that have a single instance of each pure component.
If your Fluid Type contains a large number of petro components (>150), you should use this method with
caution. This situation is similar to splitting a single component into a large number of similar components
and has the same limitations as Fluid Types that include more than one instanc e of a pure component.
We recommend that you do not use the PRM method for compositional Fluid Types that contain a large
number of petro components.
The predicted liquid-phase densities are not very accurate. We recommend that you do not use the PRM
method to predict liquid-phase densities.
References
1. A. Z. Panagiotopoulos and R. C. Reid, "New Mixing Rule for Cubic Equations of State for Highly
Polar, Asymmetric Systems", Equations of State - Theories and Applications, 1986, pp. 571-582.
Version 3.2 29
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2. Harvey, A. H., and Prausnitz, J. M., "Thermodynamics of High-P ressure Aqueous Systems
Cont aining Gases and Salts", AIChE J., 1989, 35, pp. 635-644.
Rackett Method
You can use the Rackett method to predict liquid densities. The software cal culates the liquid density by
using equations that relate the critical temperature, critical pressure, and Rackett parameter for the
mixture.
Equations
The soft ware calculates the saturated liquid density by using the following equations:
RT i
Vs ,i c ,i Z Ra ,i
Pc ,i
1 1 Tr ,i 2 7 for Tr ,i 0.75
i 6.93026 103
1.6 T 0.655 for Tr ,i 0.75
r ,i
where
Vs,i is the saturated liquid volume
ZRa,i is the Rackett parameter for component i
Tc,i and Pc,i are the critical temperature and pressure for component i, respectively
Tr,i is the reduced temperature for component i
Mixtures
For mixtures, there are two ways to use the Rackett equation. The most straight forward way, which the
software calls the RA CKE TT method, is to use the equation in Equations on page 30 for the molar
volume of each pure component and then mix the volumes together linearly. A second approach is the
One-Fluid Rackett method in which the soft ware uses mixing rules to determine the effective critical
parameters for the mixture and then uses the equation to det ermine the mixture density. For most
mixtures, the difference bet ween these two methods will not be significant.
Applications
The databanks contain Rackett parameters for many components. However, if Rackett parameters are
not available, the soft ware uses the critical compressibility factor, zc. When the Rackett parameter is
missing for a petroleum or assay component, the software back-calculat es the missing parameter to
ensure that the specific gravity of the pseudocomponent is correct.
References
1. Rackett, H. G., 1970, Equation of State for Saturated Liquids, J. Chem. Eng. Data, 15, 514.
2. Spencer, C. F., and Danner, R. P., 1972, Improved Equation for Prediction of Saturated Liquid
Density, J. Chem. Eng. Data, 17, 236-241.
3. Spencer, C. F., and Adler, S. B., 1978, A Critical Review of Equations for P redicting Saturated Liquid
Density, J. Chem. Eng. Data, 23, 82-89.
30 Version 3.2
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Equations
The Redlich-Kwong equation of state uses the following formulation:
RT a T
P
V b V V b
Note: This equation is the general two -parameter cubic equation of state when u = 1 and w = 0.
b xibi
i
0.08664RTc,i
bi
Pc,i
a T xi x j aij
i j
aij ai a j
1 k
12
ij
a a T
i c ,i i r ,i
0.42747RT
2
ac ,i c ,i
Pc ,i
i Tr ,i Tr1 2
T
Tr ,i
Tc ,i
where
Tc,i = critical temperature of component i
Pc,i = critical pressure of component i
kij = kji = binary interaction constant for components i and j
Applications
In most cases, the SRK equation of state is more appropriate to use and yields better results than the RK
equation of state. We suggest that you use the RK equation of state over the SRK equation of state only
for simple systems that are nearly ideal. In general, the RK equation of state is appropriate for systems in
which the following is true for all components in the system.
P T
Pc 2Tc
Version 3.2 31
SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide Thermodynamics Methods by Name
Currently, you can use the RK equation of state only as a supplementary thermodynamic method for
your Fluid Ty pes. Specifically, you can select the RK equation of state only to calculate vapor phase
properties for compositional Fluid Types that use the NRTL method.
References
1. Redlich, O., and Kwong, N. S., "On the Thermody namics of Solutions. v: An Equation of State.
Fugacities of Gaseous Solutions", Chem. Rev., 1949, 44 (1), pp. 233-244.
Equations
The activity coefficient expression is:
2
n
RT ln i Vi i j j
L
j 1
x j Lj
j n
x
k 1
k
L
k
where:
i L is the liquid molar volume of component i
i is the solubility parameter of component i
There are no adjustable parameters in the regular solution model. It is useful for mixtures of non-polar
components, but it should not be used for highly non -ideal mixtures, especially if they contain polar
components. Solubility paramet ers have been tabul ated for numerous compounds, and these
parameters are included for most components in the library.
Limitations
This method is not valid for polar components and solutions that contain fluorocarbons.
References
1. Hildebrand, J.H., Prausnitz, J. M. and Scott, R. L., 1970, Regular and Related S olutions, Van
Nostrand Reinhold Co., New York.
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SRK - Soave-Redlich-Kwong
The Soave-Redlich-Kwong (SRK ) equation of state, published by Georgio Soave in 1972 [1], is a
0.5
modification of the Redlich-Kwong equation of state. Soave replaced the term a c/Tr in the
Redlich-Kwong equation with a more general temperature -dependent term, a(Tr ). This modification
improves the prediction of the vapor pressure of pure components which, in turn, should improve
prediction of multi-component vapor-liquid equilibrium.
This equation provides accurate predictions for mixtures of hydrocarbons, but does not accurately
predict the behavior of mixtures of polar components or hydrocarbons wit h light gases such as hydrogen.
However, the simplicity of the equation, and its accuracy for calculating vapor -liquid equilibrium for
hydrocarbon mixtures, allowed it to gain widespread industry popularity.
In addition to fugacity coefficients and K-values, the SRK equation can also predict the enthalpy, entropy
and density for the liquid and vapor phases.
RT aTr
P
V b V V b
(1)
The values of a c and b are obtained from pure-component critical properties according to:
0.42747RTc
2
ac (3)
Pc
0.08664 RTc
b (4)
Pc
The alpha function, (Tr ), is given as a function of reduced temperat ure and the acentric factor, :
Tr 1 M 1 Tr1 2
2
(5)
Pc Critical pressure
Acentric factor
Version 3.2 33
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The constants in the expression for M (Eq. 6) were obt ained from the reduction of vapor pressure data
for a limited number of common hydrocarbons.
RT aTr
P (1)
V b V V b
The parameters a and b , however, are obtained through mixing rules. With i and j denoting the
component indices, we then have:
b xibi (7)
i
0.08664RTc,i
bi (8)
Pc,i
a xi x j ai a j 1 kij
0.5
(9)
i j
The combination formula for calculation of a(T) with the introduction of the interaction parameter k ij is
intended to improve predictions for the mixture properties.
The standard component libraries provide binary interaction paramet ers kij for many pairs of library
components. The software also contains correlations for values for systems with hydrocarbons and N2,
O2, H2, H2S, CO2, mercaptans, and other sulfur compounds. Some k ij values are also provided for
hydrocarbon splits such as ethane -ethylene and propane-propylene. SRK approximates hydrogen
phase behavior by modifying the acentric factor.
The interaction parameter k ij is determined from experimental VLE data for the binary system with
components i and j such that the phase equilibria behavior is matched.
The remaining equations depend on your Alpha Selection for your Fluid Type in SimCentral Simulation
Platform. You can find the Alpha Selection list on the Fluid Editor, in the Methods section. It appears
only when you select an equation of state in the System list.
34 Version 3.2
Thermodynamics Methods by Name SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide
If you select Acentric Factor Formulation in the Alpha Selection list, the remaining equations follow
the same formulation as the SRK equation of state:
ai ac ,i i Tr ,i , i
0.42747RTc ,i
2
ac ,i
Pc ,i
i Tr ,i , i 1 M i 1 Tr1,i2
2
ai ac ,i i Tr ,i , i
0.42747RTc ,i
2
ac ,i
Pc ,i
where
i (Tr,i ,i ) depends on the data specified in the selected ALP HA data banks
Warning: If you use a custom ALPHA data bank, you should also use a binary interaction data bank that
contains adjusted binary interaction paramet ers that correspond to the alpha data in your custom ALP HA
data bank.
For SRK, the default Alpha Selection is Acentric Factor Formulation. We recommend that you use
the default selection.
Applications
The SRK EOS is suitable for most hydrocarbon processes, especially light hydrocarbon processes such
as natural gas processing and light ends processing in refinery gas plants.
References
1. Soave, G. "Equilibrium Constants from a Modified Redlich -Kwong Equation of State." Chem. Eng.
Sci., 27, 1972, 1197-1203.
Version 3.2 35
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Equations
The SRKM met hod uses the same formulation as the SRK equation of state:
RT aTr
P
V b V V b
Note: This equation is the general two -parameter cubic equation of state when u = 1 and w = 0.
b xibi
i
0.08664RTc,i
bi
Pc,i
a T xi x j aij
i j
For the mixing rule, that is, the a(T) formulation, the SRKM method uses two modifications, the
Panagiotopoulos-Reid modification and a SimSci modification.
The Panagiotopoulos -Reid modification introduces two adjustable parameters, k ij and kji:
kij k ji
When k ij = k ji , the Panagiotopoulos-Reid mixing rule reduces to that of the S RK equation of state.
We have tested this mixing rule for several systems:
Low-pressure, non-ideal systems
High-pressure systems
Three-phase systems
Systems with supercritical fluids
36 Version 3.2
Thermodynamics Methods by Name SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide
The results in all reported cases agree well with experimental data.
The SimSci modification introduces an additional two adjustable parameters, cij and cji :
cij
aij ai a j 1 k k k x
12
i
ij ij ji
xi x j
xj
c ji
a ji ai a j 1 k k k
12
ji ji ij
xi x j
For binary systems, this mixing rule is identical to the the Panagiotopoulos -Reid mixing rule when c12 =
c21 = 1.
The four adjustable parameters for this final form of the mixing rule are k ij , kji , cij, and cji. For binary,
nonpolar systems where the deviations from ideality are not large or are only weakly asymmetric, only
the two Panagiotopoulos -Reid parameters (k ij and k ji ) are sufficient to fit the data (that is, c12 = c21 = 1).
For non-binary systems for this case, the SimSci mixing rule is identical to the mixing rule propos ed by
2
Harvey and Prausnitz in 1989. For binary, polar and binary, polar -nonpolar systems where the
non-ideality is large or strongly asymmetric, you may need to include the SimSci parameters ( c12 and
c21 ). For binary, polar systems, c12 generally equals c21 . For binary, polar-nonpolar systems, which have
the greatest deviation from ideality, c12 does not equal c21 .
The remaining equations depend on your Alpha Selection for your Fluid Type in SimCentral Simulation
Platform. You can find the Alpha Selection list on the Fluid Editor, in the Methods section. It appears
only when you select an equation of state in the System list.
If you select Acentric Factor Formulation in the Alpha Selection list, the remaining equations follow
the same formulation as the SRK equation of state:
ai ac ,i i Tr ,i , i
0.42747RTc ,i
2
ac ,i
Pc ,i
i Tr ,i , i 1 M i 1 Tr1,i2
2
Version 3.2 37
SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide Thermodynamics Methods by Name
If you select Alpha Databanks in the Alpha Selection list, the remaining equations follow the SRK
formulation for a i , but the alpha correlation that the software uses is different for each component and
depends on the alpha data in the data banks that you add to the Alpha Data Banks box.
ai ac ,i i Tr ,i , i
0.42747RTc ,i
2
ac ,i
Pc ,i
where
i (Tr,i ,i ) depends on the data specified in the selected ALP HA data banks
Warning: If you use a custom ALPHA data bank, you should also use a binary interaction data bank that
contains adjusted binary interaction paramet ers that correspond to the alpha data in your custom ALP HA
data bank.
For SRKM, the default Alpha Selection is Alpha Databanks. We recommend that you use the default
selection.
Applications
The SRKM met hod is suitable for systems of polar compounds for which the Panagiotopoulos -Reid
parameters (k ij and kji ) and the SimSci paramet ers (cij and cji ) are available in the thermodynamic
databanks in SimCentral TDM or can be determined by regressing experiment al data. Some exampl es
of these types of systems include:
Three-phase separators
Water-hy drocarbon systems, such as those found in FCC gas plants and hy drocrackers
Lube oil and solvent dewaxing units
Natural gas systems that contain polar compounds such as methanol
Limitations
Due to the asymmetric nature of the Panagiotopoulos -Reid mixing rule, you may get slightly different
results for a system that has more than one instance of the same pure component compared to an
identical system that has only one instance of that pure component. For example, if you add two ethanol
components, ethanol-1 and ethanol -2, to a compositional Fluid Ty pe and you split the total ethanol
compositional fraction between them, SimCentral TDM may not calculate the same property value s as a
similar compositional Fluid Type that includes only a single ethanol component. The variations between
two such Fluid Types is very small, but we recommend that you use the SRKM method only for
compositional Fluid Types that have a single instance o f each pure component.
If your Fluid Type contains a large number of petro components (>150), you should use this method with
caution. This situation is similar to splitting a single component into a large number of similar components
and has the same limitations as Fluid Types that include more than one instanc e of a pure component.
We recommend that you do not use the SRKM method for compositional Fluid Ty pes that contain a large
number of petro components.
The predicted liquid-phase densities are not very accurat e. We recommend that you do not use the
SRKM method to predict liquid-phase densities.
References
1. A. Z. Panagiotopoulos and R. C. Reid, "New Mixing Rule for Cubic Equations of State for Highly
Polar, Asymmetric Systems", Equations of State - Theories and Applications, 1986, pp. 571-582.
38 Version 3.2
Thermodynamics Methods by Name SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide
2. Harvey, A. H., and Prausnitz, J. M., "Thermodynamics of High-P ressure Aqueous Systems
Cont aining Gases and Salts", AIChE J., 1989, 35, pp. 635-644.
Equations
The UNIFA C method is based on the UNIQUA C model, which represents the excess Gibbs energy (and
the logarithm of the activity coefficient) as a combination of two effects. We therefore use the activity
coefficient of the NRTL equation:
ln i ln iC ln iR
Version 3.2 39
SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide Thermodynamics Methods by Name
Combinational Term
We compute the combinational term, ln(i ), directly from the UNIQUA C equation by using the van der
C
Waals area and volume paramet er, which SimCent ral Simulation Platform calculates from the individual
structural groups:
z
ln iC ln i qi ln i li i
NOC
xl
i
j j
xi 2 xi j 1
xi ri
i NOC
xr
j 1
j j
xi qi
i NOC
xq
j 1
j j
z
li ri qi ri 1
2
NOG
ri
k 1
i
k Rk
NOG
qi Q
k 1
i
k k
where
NOC is the number of components
NOG is the number of different groups in the mixture
z is the lattice coordination number, which typically equals 10
ki is the number of functional groups of type k in molecule i
Rk is the volume parameter of functional group k
Qk is the area parameter of functional group k
xi is the mole fraction of component i in the liquid phase
Group Volume and Area Parameters
We obtain the group volume and area parameters from the atomic and molecular structure.
Vwk
Rk
15.17
Awk
Qk
2.5 109
where
Vwk is the van der Waals volume of group k
Awk is the van der Waals area of group k
40 Version 3.2
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Residual Term
The following equation gives us the residual term, ln(i ):
R
ln iR ln ln
NOG
i i
k k k
k 1
where
k is the residual activity coefficient of group k in the mixture
ki is the residual activity coefficient of group k in a reference solution that contains only molecules of
group type i. This quantity is required so that i → 1 as xi → 1.
R
Q X
n 1
n n
NOC
j 1
i
m xj
Xm NOC NOG
j 1 n 1
i
n xj
amk
mk exp
RT
where
a mk is the binary interaction parameter for groups m and k
We assume that the binary energy interaction parameter a mk is constant and not a function of
temperature. We have incorporat ed a large number of interaction parameters bet ween structural groups
as well as parameters for group size and shape int o the soft ware.
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SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide Thermodynamics Methods by Name
Amk
mk exp
RT
Amk amk bmk T cmk T 2
The following equation gives the combinational part of the logarithm of the activity coefficient:
w wi zqi ln i
ln iC ln i 1 1 i
xi xi 2 i Qi
ri3 4 xi
wi NOC
r
j 1
34
j xj
xi ri
i NOC
xr
j 1
j j
xi qi
i NOC
xq
j 1
j j
where
z is the lattice coordination number, which typically equals 10
Limitations
You should use the UNIFA C method only if the following conditions are met:
Pressures are less than 10 atm.
Temperat ures are in the range of 32 - 300°F.
All components are well below their critical points.
References
1. Fredenslund, Aa., Jones, R.L., and Prausnitz, J.M., 1975, Group Contribution Estimation of Activity
Coefficients in Nonideal Liquid Mixtures, AIChE J., 27, 1086-1099.
2. Derr, E.L., and Deal, C.H., 1969, Analytical Solutions of Groups: Correlation of Activity Coefficients
Through Structural Group Parameters, Inst. Chem. Eng. Symp. Ser., 32(3), 40.
3. Gonzalez, H.E., Abildskov, J., Gani, R., Rousseaux, P., and Le Bert, B., 2007, A Method for
Prediction of UNIFA C Group Interaction Parameters, AIChE J., 53(6), 1620-1632.
4. Skjold-Jørgensen, S., Kolbe, B., Gmehling, J., and Rasmussen, P., 1979, VaporLiquid Equilibria by
UNIFA C Group Contribution. Revision and Extension, Ind. Eng. Chem. Proc. Des. Dev., 18(4),
714-722.
5. Gmehling, J., Rasmussen, P., and Fredenslund, Aa., 1983, Vapor-Liquid Equilibria by UNIFA C
Group Contribution. Revision and E xtension, Ind. Eng. Chem. Proc. Des. Dev., 22(10), 676 -678.
42 Version 3.2
Thermodynamics Methods by Name SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide
6. Hans en, H.K., Rasmussen, P., Fredenslund, Aa., Schiller, M., and Gmehling, J., 1991, VaporLiquid
Equilibria by UNIFAC Group Contribution. 5. Revision and Ext ension, Ind. Eng. Chem. Res., 30(10),
2352-2355.
E
7. Weidlich, V., and Gmehling, J., 1987, A Modified UNIFA C Model. 1. Prediction of VLE, h , and
-infinity, Ind. Eng. Chem. Res., 26, 1372-1381.
8. Gmehling, J., Li, J., and Schiller, M., 1993, A Modified UNIFAC Model. 2. Present Parameter Matrix
and Results for Different Thermodynamic Properties, Ind. Eng. Chem Res., 32(1) 178.
9. Gmehling, J., Lohmann, J., Jakob, A., Li, J., Joh, R., 1998, A Modified UNIFA C Model. 3. Revision
and E xtension, Ind. Eng. Chem Res., 37,4876.
10. DDBS T. The UNIFA C Consortium. http://www.ddbst.com/unifac -consortium.html (accessed May 1,
2018).
Equations
The expression for the activity coefficient is:
ln i ln iC ln iR
z
ln iC ln i qi ln i li i
M
x l
i
j j
xi 2 xi j 1
j ij
M M
ln iR qi 1 ln j ji M
k kj
j 1 j 1
k 1
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The following equations show how the UNIQUA C method calculates the variables in the activity
coefficient expression:
lj
z
rj q j rj 1
2
xi ri
i M
x r
j 1
j j
xi qi
i M
x q
j 1
j j
where
i is the segment or volume fraction of molecules i
i is the area fraction of molecules i
ri is the molecular volume (called the van der Waals volume)
q i is the molecular surfac e area(called the van der Waals area)
z = 10, because the average coordination number, that is, the number of molecules around a central
molecule, is usually taken to be 10
6
The UNIQUAC met hod estimates ri and q i by using the group cont ribution values of Bondi , R and Q:
ri vk( i ) Rk
k
qi vk(i )Qk
k
where
k(i) is the number of functional groups of type k in molecule i
Rk is the volume parameter for each functional group k
Qk is the surface area parameter for each functional group k
In the UNIQUA C method, there are "dimensionless" values of Rk and Qk. These values are based on the
6
van der Waals volume and surface values of B ondi , but are norm alized by using the volume and
external area of the CH2 unit in polyethylene:
Awk
Qk
2.5 109
Vwk
Rk
15.17
where
Awk is the van der Waals area of molecule k
Vwk is the van der Waals volume of molecule k
The SimSci component library includes calculated ri and q i values for each component.
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The UNIQUAC met hod uses the following equations to calculate the remaining variables in the activity
coefficient expression:
U ij
ij exp
T (where Uij has a temperature unit of measure, for example, K)
U ij
ij exp
RT (where Uij has an energy unit of measure, for example, kcal/kmol or kJ/kmol)
U ij a ij bij T
where
Uij is the interaction parameter between components i and j
The UNIQUAC met hod requires two adjustable parameters, ij and ji (or equivalently Uij and Uji ), for
each binary pair; you can make these parameters temperature-dependent, as described in the preceding
equations. If you do not use temperat ure dependence for Uij , you can typically obtain better results over
a range of temperatures by using a ij and setting b ij to 0.
Applications
The UNIQUAC met hod applies to a wide variety of non-electrolyte liquid mixtures that contain nonpolar
or polar components, such as hyrocarbons, alcohols, nitriles, ketones, aldehydes, organic acids, and
water. This includes partially miscible systems thereof.
Because the UNIQUAC method uses only two adjustable binary parameters, it cannot always represent
high-quality data with accuracy. However, for many typical mixtures, it provides a satisfactory
description.
When you use t his thermodynamic method, you should ensure t hat the following properties are available
for each pure component that you are working wit h:
Vapor pressure
Van der Waals area
Van der Waals volume
References
1. Abrams, D. S. and Prausnitz, J. M., 1975, Statistical Thermodynamics of Mixt ures: A New
Expression for the Excess Gibbs Free Energy of Partly or Completely Miscible Systems , AIChE J.,
21, 116-128.
2. Anderson, T. F. and Prausnitz, J. M., 1978, Application of the UNIQUA C Equation to Calculation of
Multicomponent Phase Equilibria. 1. VaporLiquid Equilibria, Ind. Eng. Chem. Proc. Des. Dev., 17,
552-561.
3. Anderson, T. F. and Prausnitz, J. M., 1978, Application of the UNIQUA C Equation to Calculation of
Multicomponent Phase Equilibria. 2. LiquidLiquid Equilibria, Ind. Eng. Chem. Proc. Des. Dev., 17,
561-567.
4. Maurer, G. and Prausnitz, J. M., 1978, On the Derivation and Extension of the UNIQUAC Equation,
Fluid Phase Equilibria, 2, 91-99.
5. Sandler, S.I., Chemical, Biochemical, and Engineering Thermodynamics , 4th ed., Wiley, 2006.
6. Bondi, A.A., Physical Properties of Molecular Crystals, Liquid and Glasses , John Wiley and Sons
Inc., 1968.
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7. Kontogeorgis, G.M. and Folas, G.K., Thermodynamic Models for Industrial Applications: From
Classical and Advanced Mixing Rules to Association Theories , Wiley, 2010.
Wilson Method
The Wilson equation was the first to incorporate the concept of local composition. The basic idea is that,
because of differenc es in intermolecular forces, the composition in the neighborhood of a specific
molecule in solution will differ from that of the bulk liquid. The two parameters per binary are, at least in
principle, associated with the degree to which each molecule can produce a c hange in the composition of
its local environment.
Equations
The expression for the activity coefficient is:
N N x A
ln i 1 ln x j Aij N k ki
j 1 k 1 x j Akj
j 1
where:
viL aij
Aij L
exp
vj T (where a ij has a temperature unit of measure, for example, K)
viL aij
Aij L
exp
vj RT (where a ij has an energy unit of measure, for example, kcal/kmol or kJ/kmol)
Aij aij
(when a ij is dimensionless)
i L is the liquid molar volume of component i.
a ij represents a characteristic energy of interaction between species i and j .
The Wilson method requires a ij values as inputs to the equations. By default, it uses the Azeotropic
databank to calculate these inputs.
Applications
The Wilson equation is useful for polar or associating components in nonpolar solvents and for
completely miscible liquids.
When you use t his thermodynamic method, you should ensure t hat the following properties are available
for each pure component that you are working wit h:
Vapor pressure
Liquid molar volume
While there is no explicit temperature dependence in the Wilson equation's parameters, the derivation is
such that you can use the Wilson equation with some confidence over a wide range of temperatures. It is
also successful in correlating mixtures that contain polar components.
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Limitations
The Wilson equation cannot describe local maxima or minima in the activity coefficient. However, its
single significant shortcoming is that it cannot mathematically predict the splitting of a liquid into two
partially miscible phases. It is therefore completely unsuitable for problems involving liquid-liquid
equilibria.
For liquid-liquid equilibria, you should use the non-random t wo-liquid (NRTL) equation (see "NRTL -
Non-Random Two-Liquid Method" on page 23) instead.
References
1. Holmes, M. H. and van Winkle, M., 1970, Wilson Equation Used to Predict Vapor Compositions , Ind.
Eng. Chem., 62(1), 2231.
2. Orye, R. V. and Prausnitz, J. M., 1965, Multicomponent Equilibria with the Wilson Equation, Ind.
Eng.Chem., 57(5), 1826.
3. Wilson, G. M., 1964, VaporLiquid Equilibrium XI. A New E xpression for the Excess Free Energy of
Mixing, J. Amer. Chem. Soc., 86, 127.
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C HAPTER 3
Special Topics
In This Chapter
Opening SimCentral TDM ............................................................................................................. 49
Referenc e State............................................................................................................................ 49
Library Viscosities ......................................................................................................................... 50
Henry's Law ................................................................................................................................. 50
Enthalpy Calculations for Liquid Activity Methods ............................................................................ 53
VLLE ........................................................................................................................................... 61
VLWE .......................................................................................................................................... 65
Thermodynamic Libraries .............................................................................................................. 66
Managing Thermodynamic Libraries .............................................................................................. 66
Equation Forms for Temperature-dependent Properties in SimCentral TDM ..................................... 68
Creating a Custom Library from PPDX Data ................................................................................. 104
Specifying an Ambient Temperature for the PPDX Data ................................................................ 105
Adding Units of Measures to the PPDXImport Tool ....................................................................... 105
Reference State
For multi-component methods developed by SimSci, the reference states are as follows:
Enthalpy: Ideal Gas Heat of Formation at 25°C and 1 bar
Entropy: Ideal Gas at 1 K and 1 bar
IF97 - IAPWS Industrial Formulation 1997 on page 21 us es its own referenc e state as described in its
documentation.
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Library Viscosities
SimCent ral Simulation Platform provides correlations of vapor viscosity and liquid viscosity as functions
of temperature for all supported components. The viscosity library method evaluates the individual
component viscosities at the current temperat ure and combines them using the following equations:
y i vi MW i
v i
y i
i MWi
3
l xi 3 li
i
If the fluid is two-phase, the resulting vapor and liquid viscosities are blended on a volume bas is to
provide a rough estimate of the overall fluid viscosity.
Henry's Law
When we use liquid activity (LACT) methods, the standard-state fugacity for a component is the fugacity
of the component as a pure liquid. This basis is not very us eful for dissolved gases, especially when they
are above their critical temperature. Therefore, it is more convenient to use a standard state defined at
infinit e dilution. We can use Henry’s Law to accomplish this. The Henry’s Law approach is also useful for
representing trac e solutes such as organic pollutants in water.
In SimCentral Simulation Platform, you can us e Henry's Law in conjunction with the following LACT
methods:
Non-Random Two-Liquid (NRTL)
UNIversal QUAsi-Chemical (UNIQUA C)
Wilson
When you c onfigure a compositional Fluid Ty pe that uses one of the preceding thermodynamic methods,
you can specify whether SimCentral Simulation Platform uses Henry's Law to calculate the fugacity for
super-critical gasses. If you chose to use Henry's Law, you must specify the components in the Fluid
Type that SimCentral Simulation Plat form should treat as solute components. SimCent ral Simulation
Platform automatically designates components with critical temperat ures less than 400 K as solute
components. Please see Configuring a Fluid Type in the SimSci SimCentral Simulation Platform
Simulation Building Guide for more information.
Thermodynamically, the Henry's constant of a light gas (solute) i in a solvent j is defined as the
infinit e-dilution limit of the ratio of fugacity to mole fraction:
fi
H ij lim
x j 1 xi
xi 0
Unless the pressure is high or there is vapor phase association, we can replace the fugacity with the
component partial pressure, yi P, where yi is the component vapor mole fraction and P is the system
pressure.
SimCent ral Simulation Platform correlates Henry's constants to the following functional form:
ln H ij C1 C3 ln T C4 P
C2
T
where
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TKelvin T TUOM
PkPa P PUOM
where
T and P represent conversion factors
Then, we can rewrite the Henry correlation in the following form:
C1, Bank C1 ln P C3 ln T
C2, Bank T C2
C3, Bank C3
C4
C4, Bank
P
The following tables give the conversion factors T and P for various units of meas ure:
UOM T
K 1
R 0.55555556
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UOM P
kPa 1
psia 6.89476
atm 101.325
2
kg/cm 98.0665
bar 100
mbar 0.1
2
dyne/cm 0.0001
in Hg 3.38639
MPa 1000
2
N/m 0.001
Pa 0.001
psf 0.0478803
torr 0.13332237
in H2O 0.24884327
mm H2O 0.00979698
ft H2O 2.98611
Example
In this example, TUOM is given in Rankine and PUOM is given in psia. Therefore, T = 0.55555556 and P
= 6.89476, as summarized in the following table.
TUOM R 0.55555556
C1 152.4 142.575028
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C2 -8000.0 -4444.44444
C3 -20.0 -20
Reference
1. Prausnitz, J.M., Lichtenthaler, R.N., and Gomes de Azevedo, E., 1986, Molecular Thermodynamics
of Fluid Phase Equilibria, 2nd ed., Prentice Hall, Englewood Cliffs, NJ, Chapter 8.
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For this calculation route, all the calculations are based on the enthalpy of the vapor at 25°C, which
equals the heat of formation in the gas state at this temperat ure. We use this value in all the equations
that SimCent ral Simulation Platform us es to calculate the enthalpy of the vapor. SimCentral Simulation
Platform calculates the ent halpy of the liquid directly from the enthalpy of the vapor by using the latent
heat of vaporization.
The calculations require temperature -dependent correlations for the latent heat of vaporization ( H ),
vap
the ideal gas heat capacity (cp ), and the departure function (dep H). The SimSci data bank contains
IG
default correlations for these variables. You can also supply your own correlations by using SimCentral
TDM.
Liquid Enthalpy Calculations
We base all calculations on the ent halpy of the vapor phase and the latent heat of vaporization:
H L T HV T H vap T
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HV T , P, y yi HiIG T dep H V T , P, y
Tref
25 C
Note: This portion of the calculations is not shown in the summary diagram.
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For this calculation route, you must define bot h the reference temperature in the Ref T column and the
reference enthalpy in the Ref H column for that component. The Ref H value is dependent on the Ref T
value and you may need to calculat e its value outside of SimCentral Simulation Plat form. Please see
Changes to the Enthalpy Basis and Reference State for Components in the SimSci SimCentral
Simulation Platform Simulation Building Guide for more information on how to change the referenc e
temperature and ent halpy.
All the calculations are based on the ent halpy of the vapor at the reference temperature, that is, the Ref
H value. We use this value in all the equations that SimCentral Simulation Platform uses to calcula te the
enthalpy of the vapor. SimCent ral Simulation Platform calculates the enthalpy of the liquid directly from
the enthalpy of the vapor by using the latent heat of vaporization.
The calculations require temperature -dependent correlations for the latent heat of vaporization ( H ),
vap
the ideal gas heat capacity (cp ), and the departure function (dep H). If you specify a phase-change
IG
temperature, the calculations also require a temperat ure -dependent correlation for the liquid heat
L
capacity (cp ). The SimSci data bank contains default correlations for these variables. You can also
supply your own correlations by using SimCentral TDM.
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H L T HV T H vap T
HV T , P, y yi HiIG T dep H V T , P, y
Tref
where
dep HV is the departure function that computes the difference bet ween the enthalpy of the real gas and
the enthalpy in the ideal gas state. If you are using the ideal gas law as the vapor phase equilibrium
method, t he departure function becomes zero. See Departure Function on page 60 for more information.
cp,i IG is the correlation for the ideal gas heat capacity of component i as a function of temperature. The
SimSci data bank contains default correlations for the ideal gas heat capacity. You can also supply your
own correlations by using SimCentral TDM.
Tref is the Ref T value.
Hi ref (Tref ) is the Ref H value.
If you specify a phase-c hange temperature (that is, you enter a value in the Phase Ch T column),
SimCent ral Simulation Platform performs the phase change at the specified temperature and uses the
value of the latent heat of vaporization at the phase -change temperature in the calculations. It also uses
the liquid heat capacity to determine the enthalpy change from the phase -change temperature to the
required temperature (T).
Tphc
HV Tphc yi H iIG Tphc dep H V Tphc
Tref
where
cp L is the correlation for the liquid heat capacity as a function of temperat ure. The SimSci data bank
contains a default correlation for the ideal gas heat capacity. You can also supply your own correlation by
using SimCentral TDM.
Tphc is the Phase Ch T value.
L
If the range for the correlation for the liquid heat capacity, cp , does not extend to the required
temperature, SimCentral Simulation Platform linearly extrapolates the value at the required temperature:
Tphc
where
Tmax is the maximum temperat ure for whic h the correlation for the liquid heat capacity is valid.
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HV T , P, y yi HiIG T dep H V T , P, y
Tref
Tmax is the maximum temperat ure for whic h the correlation for the ideal gas heat capacity is valid.
IG
If the range for the correlation for the ideal gas heat capacity, cp , does not extend to the required
temperature, SimCentral Simulation Platform linearly extrapolates the value at the required temperature:
For this calculation route, you must define bot h the reference temperature in the Ref T column and the
reference enthalpy in the Ref H column for that component. The Ref H value is dependent on the Ref T
value and you may need to calculat e its value outside of SimCentral Simulation Plat form. Please see
Changes to the Enthalpy Basis and Reference State for Components in the SimSci SimCentral
Simulation Platform Simulation Building Guide for more information on how to change the referenc e
temperature and ent halpy.
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All the calculations are based on the enthalpy of the liquid at the reference temperature, that is, the Ref H
value. We use this value in all the equations that SimCentral Simulation Plat form uses to calculate the
enthalpy of the liquid. SimCentral Simulation Platform calculates the enthalpy of the vapor directly from
the enthalpy of the liquid by using the latent heat of vaporizat ion.
L
The calculations require temperature -dependent correlations for the saturated liquid heat capacity ( cp ),
the latent heat of vaporiz ation (H ), and the ideal gas heat capacity (cp ). The SimSci data bank
vap IG
contains default correlations for these variables. You can also supply your own correlations by using
SimCent ral TDM.
Liquid Enthalpy Calculations
We base all calculations below the critical temperature, TC, on the temperature-dependent correlation for
L
the saturated liquid heat capacity, cp .
H L T xi H iref Tref c pL,i T dT
T
Tref
where
cp,i L is the correlation for the liquid heat capacity of component i as a function of temperature. The SimSci
data bank contains default correlations for the liquid heat capacity. You can also supply your own
correlations by using SimCent ral TDM.
Tref is the Ref T value.
Hi ref (Tref ) is the Ref H value.
If the range of the correlation for the liquid heat capacity does not extend to the required temperature,
SimCent ral Simulation Platform extrapolates the liquid enthalpy according to the following equation:
HV T xi H iref Tref c pL,i T dT H vap T
T
Tref
where
Hvap (T) is the latent heat of vaporization at the required temperature. The SimSci data bank contains a
default correlation for this variable. You can also supply your own correlation by using SimCentral TDM.
If the range of these correlations does not extend to the required temperature, SimCentral Simulation
Platform extrapolates the values for bot h cp (T) and H (T) when it calculates the vapor enthalpy.
L vap
The latent heat value must be zero at the critical temperature so that HV (TC) equals HL(TC). If the latent
heat correlation does not extend t o TC, SimCentral Simulation Platform extrapolates the latent heat value
to zero at this temperature.
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If you specify a phase-c hange temperature (that is, you enter a value in the Phase Ch T column),
SimCent ral Simulation Platform performs the phase change at the specified temperature and uses the
value of the latent heat of vaporization at the phase -change temperature in the calculations. It also uses
the ideal gas heat capacity to determine the enthalpy change from the phase -change temperature to the
required temperature (T).
HV T xi H iref Tref c pL,i T dT H vap Tphc c pIG T dT
Tphc T
Tref Tphc
where
cp IG is the correlation for the ideal gas heat capacity as a function of temperature. The SimSci data bank
contains a default correlation for the ideal gas heat capacity. You can also supply your own correlation by
using SimCentral TDM.
Tphc is the Phase Ch T value.
We base all calculations above TC on the correlation for the ideal gas heat capacity:
HV T H L TC c pIG T dT
T
TC
IG
If the range for the correlation for the ideal gas heat capacity, cp , does not extend to the required
temperature, SimCentral Simulation Platform linearly extrapolates the value at the required temperature:
Departure Function
The departure function computes the difference between the fluid in the real state of interest and the
hypothetical ideal gas state. Mathematically, this function is equivalent to the following equation:
P H
dep H V T , P, z dP
0
P T , z
In practice, there are several direct ways to evaluate this integral depending on the specific form of the
equation of state that your Fluid Type uses for the ent halpy calculations. You can use the Vapor Phase
Equilibrium Method list in the Methods section on the Fluid Editor to change the equation of state for
your Fluid Ty pe.
If you select Ideal Gas Law in the Vapor Phase Equilibrium Method list, the departure function
becomes zero.
If you select one of the following equations of state in the Vapor Phase Equilibrium Method list,
SimCent ral Simulation Platform evaluates the int egral according to the selected equation of state:
Redlich-Kwong (RK): See Redlich-K wong Met hod (RK ) on page 31 for more information.
Soave-Redlich-Kwong (S RK): See SRK - Soave-Redlich-K wong on page 33 for more information.
Peng-Robinson (PR): See PR - Peng-Robinson on page 24 for more information.
SRK-Modified Panag.-Reid (SRKM): See SRK M - Soave-Redlich-K wong Modified
Panagiotopoulos-Reid on page 36 for more information.
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PR-Modi fied Panag.-Reid (PRM): See PRM - Peng-Robinson Modified Panagiotopolous -Reid on
page 26 for more information.
VLLE
In the Fluid Editor, in the Methods area, you can select Vapor/Liquid1/Liquid2 (VLLE) for the Phase s
option for compositional fluids. The vapor -liquid-liquid equilibrium (VLLE ) includes a vapor phase and
two immiscible liquid phases. You can use VLLE with the prototype Separator model in the Process
library, which is only visible in the Model Writing role.
Limitations
You cannot use VLLE in high pressure systems.
Currently, we do not support VLLE in Fluid Flow or Dynamics mode.
You can use VLLE in the Column model. However, it currently does not support multi -stage
contactors.
Equilibrium Calculations
The following equation is the complete equation for VLE by using a liquid activity model.
GE 1 nG E
ln i i
RT RT ni
T , P , n j i
where
GE is the excess Gibbs energy of the solution compared to an ideal solution
The activity coefficient is a function of T, P, and x.
The Poynting correction factor corrects for the difference bet ween the system pressure and the
saturation pressure of each component. We use the following equation to calculate its value.
P VL
Pi exp sat i dP
Pi RT
where
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P Pi sat Vi L
Pi exp
RT
We can furt her simplify this expression to the following equation is we use the pure component molar
volume instead of the partial molar volume.
P Pi sat Vi L
Pi exp
RT
If the pressure is low, then we can assume that and P are 1, which leads to the following simplified
equilibrium expression.
yi P i xi Pi sat
We use this simplified equilibrium expression when we calculate the equilibrium when there are two
liquid phases present:
I
The following equation is the equilibrium between phases V and L :
yi P iI xiI Pi sat
II
Similarly, the following equation is the equilibrium bet ween phases V and L :
yi iI Pi sat
KiI
xiI P
yi iII Pi sat
KiII
xiII P
We divide the two K-values to form the following equation.
KiI xiII iI
K I II
xiI iII
i
KiII
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Therefore, we can write the following three equilibrium equations between the three pairs of phases:
yi K iI xiI
yi K iII xiII
xiII K iI II xiI
Only two out of these three equations are independent. We can choose any two of the equilibrium
equations for the equation set and any choice from the three available pairs should lead to the identical
solution.
In principle, the activity coefficients are a function of only the phase where the component is found. For
example:
iI i T , P, x I
iII i T , P, x II
We assure consistency between the three-phase equilibrium equations by using a single, unique ()
function for each liquid phas e.
xi xiI 1 xiII
We can then define a "pseudo K-value" bet ween the vapor composition and this bulk composition:
yi K i xi
If we substitute for the xi terms by using the general relationship xi = yi /Ki , we have the following
equation:
yi y yi
iI 1 II
Ki Ki Ki
This simplifies to the following equation, which relates the pseudo K -value to the true K-values:
1 1 1
I 1 II
Ki Ki Ki
We can furt her simplify this equation by replacing the K-values with their definitions:
1 P P
1 II sat
Ki i Pi i Pi
I sat
or
1 P 1
sat I II
i i
Ki Pi
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This pseudo K-value for the bulk liquid phase is useful when setting up the equations for the flash
solution, but it has the disadvantage that it depends on the phase fractions as well as the phase
properties.
Energy Balance
The following equation gives the enthalpy of a liquid phase:
H H ideal H E
or
H H ideal H mix
where
H mix H E
This is the sum of two terms, the enthalpy of an ideal solution and the excess enthalpy of a non -ideal
solution, which is also known as the heat of mixing.
H ideal xi Hi
The following equation relat es excess enthalpy to the excess Gibbs free energy.
G E H E TS E
or
H E G E TS E
The following equation gives the entropy:
G
S
T P, z
We substitute this into the enthalpy equation to get the following equation:
G E
H E GE T
T P , z
The following equation is an algebraically equivalent expression of the preceding equation.
GE
2 T
H T
E
T
P, z
We use either ex pression depending on which one is most convenient to compute.
The following equation relat es the activity coefficients to the excess Gibbs energy.
GiE RT ln i
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E
Since Gi is a partial molar property, we can rewrite this equation as follows:
GE
xi ln i
RT
Therefore, the heat of mixing is inseparable from the liquid activity model.
VLWE
In the Fluid Editor, in the Methods area, you can select Vapor/Liquid/Water (VLWE) (Beta Version) for
the Phase s option for compositional fluids. The vapor-liquid-water equilibrium (VLWE) includes a vapor
phase, a liquid phase, and a water decant phase.
For most hydrocarbon-water mixtures found in refinery and gas plant operations, the free water phase
that forms is nearly immiscible with the hy drocarbon liquid phase. For such systems, we can model the
three-phase calculation by decanting the free water as a pure aqueous phase. This greatly simplifies the
VLLE calculations.
For the VLWE calculations, we assume that the water vapor forms an ideal mixture with the hydrocarbon
vapor phase. We predict the quantity of water in the vapor phase by using an equilibrium calculation,
which uses the following expressions for the K-value of water.
yw Pwsat
K I I
I
w
xw Pxw
yw Pwsat
K wII
xwII PxwII
where
KwI is the K-value of water bet ween the vapor phase and the hydrocarbon liquid phase
KwII is the K-value of water bet ween the vapor phase and the free water phase
yw is the water composition in the vapor phase
xwI is the water composition in the hydrocarbon liquid phase, which is a measure of the water solubility in
the hydrocarbon liquid
xwII is the water composition in the free water phase
Pwsat is the water saturation pressure at the current temperature
P is the current pressure
We use the Industrial Formulation 1997 (IF97) steam tables from the International Association for the
I II
Properties of Water and Steam (IAPWS) to calculate Kw and Kw .
II II
For Kw , we assume that the free water phase is pure water (xw = 1.0). The K-value equation reduces to
the following equation:
Pwsat
K II
w
P
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This K-value formulation allows the free water phase to form or disappear based on the system
sat
conditions. When the calculated water saturation pressure is less than the system pressure ( Pw < P),
the free water phase forms. When the calculat ed water saturation pressure is greater than the system
sat II
pressure (Pw > P), the K-value is great er than 1.0 (Kw > 1.0). In this case, we must reduce the water
II
composition in the free water phase to a value less than 1.0 ( xw < 1.0) so that the value of the water
II
composition in the vapor (yw) does not exceed 1.0. When we reduce the xw value, the free water phase
effectively disappears.
When the free water phase is present, you can use the Separator model in the Process library to decant
the water stream and separate the hydrocarbon liquid phase from the free water phase.
Limitations
You cannot use VLWE in high pressure systems.
You cannot use VLWE in cryogenic systems. The temperature must be above the freezing point of
water at all times.
In Dy namics mode, the vapor phas e may not condense into a liquid phas e as expected.
You can use VLWE in the Column model. However, testing is still in progress and we currently do not
officially support VLWE in the Column model.
Currently, you can use only the API 68 Kerosene method to calculate the water solubility in the
I
hydrocarbon liquid phase (xw ).
Thermodynamic Libraries
Thermodynamic libraries contain all the thermodynamic data and coefficients that SimCent ral Simulation
Platform needs to calculate thermodynamic properties.
There are two types of thermodynamic libraries:
Default Libraries: Currently there is only one standard thermodynamic library.
Custom Libraries: These are thermodynamic libraries based on the default library in which a user
has changed the thermodynamic data and coefficients to meet their proc ess needs.
The thermodynamic libraries exist as .lb1 files in the %userprofile %\My Thermo Data folder. To use a
custom library in SimCentral Simulation Platform, you must add it to this folder. You can creat e and
manage custom libraries by using the SimSci SimCentral Thermodynamic Data Manager (TDM) that
comes along with the SimCent ral Simulation Platform software.
Opening SimSci Thermodynamic On the Windows Start menu, in the list of programs, under the
Data Manager (TDM) SimSci SimCentral folder, click SimSci SimCentral TDM. The
Thermo Data Manager appears.
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Opening the Thermo Data Manager In TDM, on the Help menu, click User Guide.
User Guide
The documentation presented here is intended to be a quick
primer on the creation and management of custom libraries.
Please see the Thermo Data Manager Us er Guide for more
detailed information regarding the procedures presented here
as well as the more advanced features of TDM.
Creating a custom library In TDM, on the File menu, click New. The New library file
dialog box appears. In the File Name box, scroll to the end of
the file path and change the asterisk (*) to the name that you
want to use for your custom library.
We recommend that you create your custom libraries in the
%userprofile %\My Thermo Data folder. SimCentral
Simulation Plat form can use only libraries that appear in this
folder.
Adding a unary data banks to a In TDM, in the Library Type area, select Unary. In the Unary
custom library Type list, select the type of data that you want to work with. In
the Regi stered Libraries tree, right-click the custom library,
and then click Add New Databank. The Databank Name
dialog box appears. In the Name box, type the name that you
want to use for the data bank and then click OK.
Adding a known component to a In TDM, in the Regi stered Libraries tree, right-click the data
unary data bank bank and then click Add Known Component. The Add
Known Component dialog box appears. In the Databank list,
select the default dat a bank that contains the component that
you want to add. Click the browse button . The Select
Component dialog box appears. Use the filters to locate the
component and then click it in the list of components. The
component alias now appears in the Alias box. Click OK.
Also, if you already know the SimSci alias for the component,
you can type the alias directly into the Alias box instead of
browsing for the component.
Modifying unary thermodynamic data In TDM, in the Regi stered Libraries tree, select the data bank
for which you want to modify the t hermodynamic data. In the list
of components in the data bank, select the check boxes for the
components for which you want to modify data. Use the tabs to
the right of the list of components to locate and change the
thermodynamic data. Save the library.
Adding a binary data bank to a In TDM, in the Library Type area, select Binary. In the Binary
custom library list, select the type of data that you want to work with. In the
Method list, select the thermodynamic method that you want to
work with. In the Registered Libraries tree, right -click the
custom library, and then click Add New Databank. The
Databank Name dialog box appears. In the Name box, type
the name that you want to use for the data bank and then click
OK.
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Adding components to a binary dat a In TDM, in the Registered Libraries tree, select the data bank.
bank On the Quick Entry tab, in the Select Components area, click
the Component i browse button . The Select
Component dialog box appears. Use the filters to locate the
component and then click it in the list of components. The
component alias now appears in the Component i box. Click
the Component j browse button . The Select
Component dialog box appears. Use the filters to locate the
component and then click it in the list of components. The
component alias now appears in the Component j box. Click
Get Data. In the Edi t Data table, enter data for the component
pair and then click Save Data.
Also, if you already know the SimSci aliases or SimSci IDs for
the components, you can select Alias or SimSciID, and then
type the alias names or IDs directly into the Component i and
Component j boxes instead of browsing for the components.
Modifying binary thermodynamic data In TDM, in the Regi stered Libraries tree, select the data bank
for which you want to modify the t hermodynamic data. In the list
of components in the data bank, select the check boxes for the
components for which you want to modify data. On the Data
tab, in the Reference Component list, select the component
that you want to use as component i. In the data table, change
the data as needed. Save the library.
Using a custom library in SimCentral Ensure that your custom library appears in the
Simulation Plat form %userprofile %\My Thermo Data folder. In SimCentral
Simulation Plat form, open the Fluid Editor for a compositional
fluid. In any of the Data Bank areas, click Expand and add your
custom data banks to the list of selected data banks.
Property Correlations
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Property Correlations
The following table lists the options that you can select on the TempDep tab, in the Properties area, to
specify each property.
Property UI Selection
Solid Heat Capacity The correlations for this property apply to both the
solid enthalpy and the solid density. For the solid
enthalpy, in the Enthalpy area, select Solid. For
the solid density, in the Density area, select
Solid.
Saturated Liquid Thermal Conductivity In the Therm. Cond. area, select Liquid.
Saturated Liquid Surface Tension In the Liquid area, select Surface Tension.
Saturated Vapor Thermal Conductivity In the Therm. Cond. area, select Vapor.
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Property UI Selection
Correlation 1 (Polynomial)
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 01
PPDS -
NIS T TDE -
Correlation 2 (Chebychev)
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
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SimSci 02
PPDS -
DIPP R 801 -
NIS T TDE -
E X 1 1.0
E X 2 X
2T Tmax Tmin
X
Tmax Tmin
You must use at least 1 coefficient with this correlation.
You can use up to 10 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation.
Usage
We recommend that you us e this correlation to calculate only the following properties:
Ideal Vapor Enthalpy
Liquid Density
Liquid Thermal Conductivity
Solid Heat Capacity
Surface Tension
Vapor Thermal Conductivity
SimSci 03
PPDS -
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DIPP R 801 -
NIS T TDE -
i 1
T
Tr
Cn
where
F is a factor that you enter in the F box on the TempDep tab, in the Coefficients area, in addition to the
available coefficients
The default value of F is 1.0.
You must use at least 3 coefficients with this correlation.
You can use up to 10 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation. However, SimCentral TDM
converts T and Cn to Kelvin (K ) before it calculates the property value.
Usage
We recommend that you us e this correlation to calculate only the following properties:
Latent Heat of Vaporization
Liquid Density
Liquid Thermal Conductivity
SimSci 04
PPDS -
DIPP R 801 -
NIS T TDE -
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i 1
T
Tr
Cn
where
F is a factor that you enter in the F box on the TempDep tab, in the Coefficients area, in addition to the
available coefficients
The default value of F is 1.0.
You must use at least 3 coefficients with this correlation.
You can use up to 10 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation. However, SimCentral TDM
converts T and Cn to Kelvin (K ) before it calculates the property value.
Usage
We recommend that you us e this correlation to calculate only the following properties:
Latent Heat of Vaporization
Liquid Density
Liquid Thermal Conductivity
Correlation 5
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 05
PPDS -
DIPP R 801 -
NIS T TDE -
C1T C2
Prop
C3 T
You must use 3 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation.
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Usage
We recommend that you us e this correlation to calculate only the following property:
Latent Heat of Vaporization
SimSci 06
PPDS -
DIPP R 801 -
NIS T TDE 08
T
1
TC
where
TC is the critical temperature in Kelvin (K ).
You must use at least 1 coefficient with this correlation.
You can use up to 10 coefficients with this correlation.
All temperat ures must be in units of Kelvin (K ).
Usage
We recommend that you us e this correlation to calculate only the following property:
Surface Tension
SimSci 12
PPDS -
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DIPP R 801 -
NIS T TDE -
Correlation 13
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 13
PPDS 9
DIPP R 801 -
NIS T TDE 27
Prop C5 exp C1 X 1 3 C2 X 4 3
C T
X 3
T C4
You must use 5 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation.
Usage
We recommend that you us e this correlation to calculate only the following property:
Liquid Viscosity
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Correlation 14
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 14
PPDS -
DIPP R 801 -
NIS T TDE -
ln Prop C1
X
Tr
C2 C3 X C4 X 2 C5 X 5
X 1 Tr
T
Tr
TC
You must use 5 coefficients with this correlation.
SimCent ral TDM converts temperatures to Kelvin (K) before it calculates the property value.
Usage
We recommend that you us e this correlation to calculate only the following property:
Vapor Pressure
Correlation 15
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 15
PPDS -
NIS T TDE -
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Prop C1 1 Tr
X
T
Tr
TC
You must use at least 2 coefficients with this correlation.
You can use up to 5 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation. However, SimCentral TDM
converts temperatures to Kelvin (K) before it calculates the property value. The C1 coefficient has the
same UOM as the calculated property.
Usage
We recommend that you us e this correlation to calculate only the following properties:
Latent Heat of Vaporization
Surface Tension
References
1. Thermodynamics-Package for CAPE-A pplications. DECHE MA e.V. [Online] March 28, 2002, pp
7-10. http://dechema.de/dec hema_media/IK_CAPE_Equations -p-888.pdf
http://dechema.de/dechema_media/IK_CAPE _Equations -p-888. pdf (accessed May 1, 2018).
Correlation 16 (Rackett)
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 16
PPDS -
NIS T TDE 10
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Correlation 17
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 17
PPDS -
NIS T TDE 20
C C
Prop C1 C2T C3C4 coth 4 C5C6 tanh 6
T T
You must use 6 coefficients with this correlation.
You can use the following UOMs:
The C4 and C6 coefficients have units of temperature.
The C2 coefficient has units of energy/mass/temperature.
Correlation 18
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 18
PPDS -
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NIS T TDE -
1 This correlation is the integrated form of the DIPPR 102 equation w hen DIPPR uses the equation for solid heat capacity. This
correlation is not the full integrated version of the DIPPR 102, but DIPPR currently uses only the first two coeffic ients for solid heat
capacity. Therefore, the first three coefficients of this correlation account for the integration of the first two coefficients of the DIPPR
102 equation.
C2T C3
Prop C1
C4 C5
1 T T 2
You must use at least 3 coefficients with this correlation.
You can use up to 5 coefficients with this correlation.
The input temperature must be in absolute units (K or R).
If you want to use the IK -CAPE DIP5 equation, set the C1 coefficient to zero.
Usage
We recommend that you us e this correlation to calculate only the following property:
Solid Heat Capacity
References
1. Thermodynamics-Package for CAPE-A pplications. DECHE MA e.V. [Online] March 28, 2002, pp
7-10. http://dechema.de/dec hema_media/IK_CAPE_Equations -p-888.pdf
http://dechema.de/dechema_media/IK_CAPE _Equations -p-888. pdf (accessed May 1, 2018).
Correlation 19
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 19
PPDS -
NIS T TDE 19
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C1T C2
Prop
C3 C4
1 T T 2
You must use at least 2 coefficient with this correlation.
You can use up to 4 coefficients with this correlation.
The input temperature must be in absolute units (K or R).
If you want to us e the IK-CAPE SUTH equation, set the C2 coefficient to 0.5 and the C4 coefficient to zero.
Usage
We recommend that you us e this correlation to calculate only t he following properties:
Liquid Viscosity
Vapor Thermal Conductivity
Vapor Viscosity
References
1. Thermodynamics-Package for CAPE-A pplications. DECHE MA e.V. [Online] March 28, 2002, pp
7-10. http://dechema.de/dec hema_media/IK_CAPE_Equations -p-888.pdf
http://dechema.de/dechema_media/IK_CAPE _Equations -p-888. pdf (accessed May 1, 2018).
Correlation 20
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 20
PPDS -
NIS T TDE 1, 2, 3, 4, 18
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If you want to use the NIS T TDE 3 equation, set the C4 , C6, C7, and C9 coefficients to zero.
If you want to use the NIS T TDE 4 equation or the DIPP R 801 115 equation, set the C5 coefficient to 1
and the C6 , C7, C9 , and C10 coefficients to zero.
If you want to use the IK -CAPE KIRC equation, set the C2 coefficient to the -a 1 coefficient in the KIRC
equation and the C4 , C6 , C7 , C8 ,C9 , and C10 coefficients to zero.
If you want to use the IK -CAPE KIR1 equation, set the C6 , C7, C8 ,C9, and C10 coefficients to zero.
Usage
We recommend that you us e this correlation to calculate only the following properties:
Liquid Viscosity
Vapor Pressure
References
1. Thermodynamics-Package for CAPE-A pplications. DECHE MA e.V. [Online] March 28, 2002, pp
7-10. http://dechema.de/dec hema_media/IK_CAPE_Equations -p-888.pdf
http://dechema.de/dechema_media/IK_CAPE _Equations -p-888. pdf (accessed May 1, 2018).
Correlation 21
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 21
PPDS -
DIPP R 801 -
NIS T TDE 6
C2 Prop
ln Prop C1 C4T C5T 2 C6 ln T C7 2
C3 T T
You must use at least 3 coefficients with this correlation.
You can use up to 7 coefficients with this correlation.
The input temperature must be in absolute units (K or R).
If you want to use the IK -CAPE ANTO equation, set the C2 coefficient to the -a 1 coefficient in the A NTO
equation and the C4 , C5 , C6 , and C7 coefficients to zero.
Usage
We recommend that you us e this correlation to calculate only the following properties:
Liquid Viscosity
Vapor Pressure
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References
1. Yaws, C.L., J.W. Miller, P.N. Shah, G.R. Schorr and P.M. Patel. Correlation Constants for Chemical
Compounds, Chem. Eng. Sci., Vol. 83, No. 24, pp. 153 - 162, 1976.
2. Thermodynamics-Package for CAPE-A pplications. DECHE MA e.V. [Online] March 28, 2002, pp
7-10. http://dechema.de/dec hema_media/IK_CAPE_Equations -p-888.pdf
http://dechema.de/dechema_media/IK_CAPE _Equations -p-888. pdf (accessed May 1, 2018).
Correlation 22 (Chebychev)
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 22
PPDS -
DIPP R 801 -
NIS T TDE -
E X 1 1.0
E X 2 X
2T Tmax Tmin
X
Tmax Tmin
You must use at least 1 coefficient with this correlation.
You can use up to 10 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation.
Usage
We recommend that you us e this correlation to calculate only the following property:
Vapor Pressure
Correlation 23
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
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SimSci 23
PPDS 21G
DIPP R 801 -
NIS T TDE 21
Prop R C1 C3T
C3 C2 C42
X
C4 T
2 C5 C6 C7 C8 C9 C4 T ln C4 T
X
C4
C4 C5 3C6 6C7 5 2C8 3C9
1 2C5 3C6 4C7 5C8 6C9
2 C4 T
C44 C4C9 C 6C9
8
4
C4 T 6 C 4 T 5
You must use at least 4 coefficients with this correlation. The C4 coefficient cannot equal zero.
You can use up to 9 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation. However, SimCentral TDM
converts temperatures to Kelvin (K) before it calculates the property value.
Usage
We recommend that you us e this correlation to calculate only the following property:
Ideal Vapor Enthalpy
Correlation 24
The following table lists the identific ation numbers of this correlation with respect to some well-known
sources of thermodynamic data.
SimSci 24
PPDS -
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NIS T TDE -
Correlation 25
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 25
PPDS -
DIPP R 801 -
NIS T TDE -
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If you want to use the IK -CAPE CP L equation, set the C5 and C6 coefficients to zero.
If you want to use the IK -CAPE ICPL equation, set the C7 coefficient to zero.
Usage
We recommend that you us e this correlation to calculate only the following properties:
Ideal Vapor Enthalpy
Vapor Thermal Conductivity
References
1. Thermodynamics-Package for CAPE-A pplications. DECHE MA e.V. [Online] March 28, 2002, pp
7-10. http://dechema.de/dec hema_media/IK_CAPE_Equations -p-888.pdf
http://dechema.de/dechema_media/IK_CAPE _Equations -p-888. pdf (accessed May 1, 2018).
Correlation 26
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 26
PPDS -
DIPP R 801 -
NIS T TDE -
T
X
C3
You must use at least 3 coefficients with this correlation.
You can use up to 4 coefficients with this correlation.
The input temperature must be in absolute units (K or R).
Usage
We recommend that you us e this correlation to calculate only the following property:
Vapor Viscosity
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Correlation 27
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 27
PPDS 5
DIPP R 801 -
NIS T TDE 23
T
Tr
TC
You must use 3 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation. However, SimCentral TDM
converts temperatures to Kelvin (K) before it calculates the property value.
Usage
We recommend that you us e this correlation to calculate only the following property:
Vapor Viscosity
Correlation 29
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 29
PPDS 17
DIPP R 801 -
NIS T TDE 29
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C C2
1 7
Prop 1
C3
T
1
TC
You must use 3 coefficients with this correlation. The C3 coefficient cannot equal zero.
The temperatures must be in Kelvin (K).
Usage
We recommend that you us e this correlation to calculate only the following property:
Liquid Density
Correlation 30
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 30
PPDS 14
DIPP R 801 -
NIS T TDE 28
T
Tr
TC
You must use at least 2 coefficients with this correlation.
You can use up to 3 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation. However, SimCentral TDM
converts temperatures to Kelvin (K) before it calculates the property value.
Usage
We recommend that you us e this correlation to calculate only the following property:
Surface Tension
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Correlation 31
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 31
PPDS -
NIS T TDE -
T
1
TC
You must use at least 2 coefficients with this correlation.
You can use up to 7 coefficients with this correlation.
The temperatures must be in Kelvin (K).
Usage
We recommend that you us e this correlation to calculate only the following property:
Liquid Density
Correlation 32
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 32
PPDS 10
NIS T TDE 5, 24
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Prop C1 C2 1 Tr C3 1 Tr C4 1 Tr C5 1 Tr
0.35 23 43
T
Tr
TC
You must use at least 2 coefficients with this correlation.
You can use up to 5 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation. However, SimCentral TDM
converts temperatures to Kelvin (K) before it calculates the property value.
Usage
We recommend that you us e this correlation to calculate only the following property:
Liquid Density
Correlation 33
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 33
PPDS 3
DIPP R 801 -
NIS T TDE 22
Tr
Prop
C1 C2 X C3 X 2 C4 X 3
1
X
Tr
T
Tr
TC
You must use at least 1 coefficient with this correlation.
You can use up to 4 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation. However, SimCentral TDM
converts temperatures to Kelvin (K) before it calculates the property value.
Usage
We recommend that you us e this correlation to calculate only the following property:
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Correlation 34
The following table lists the identific ation numbers of this correlation with respect to some well-known
sources of thermodynamic data.
SimSci 34
PPDS 8
NIS T TDE 25
Prop C1 1 C2 X C3 X 2 C4 X 3
X 1 Tr
13
T
Tr
TC
You must use at least 3 coefficients with this correlation.
You can use up to 4 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation. However, SimCentral TDM
converts temperatures to Kelvin (K) before it calculates the property value.
Usage
We recommend that you us e this correlation to calculate only the following property:
Liquid Thermal Conductivity
Correlation 35
The following table lists the identific ation numbers of this correlation with respect to some well-known
sources of thermodynamic data.
SimSci 35
PPDS -
DIPP R 801 -
NIS T TDE -
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X 1 Tr
T
Tr
TC
You must use at least 1 coefficient with this correlation.
You can use up to 7 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation. However, SimCentral TDM
converts temperatures to Kelvin (K) before it calculates the property value.
Usage
We recommend that you us e this correlation to calculate only the following property:
Liquid Enthalpy
Correlation 36
The following table lists the identific ation numbers of this correlation with respect to some well-known
sources of thermodynamic data.
SimSci 36
PPDS 12
DIPP R 801 -
NIS T TDE 26
X 1 Tr
13
T
Tr
TC
You must use 5 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation. However, SimCentral TDM
converts temperatures to Kelvin (K) before it calculates the property value.
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Usage
We recommend that you us e this correlation to calculate only the following property:
Latent Heat of Vaporization
Correlation 37
The following table lists the identific ation numbers of this correlation with respect to some well-known
sources of thermodynamic data.
SimSci 37
PPDS -
DIPP R 801 -
NIS T TDE 16
SimSci 38
PPDS -
NIS T TDE -
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SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide Special Topics
where
L is the saturated liquid density in kmol/m 3
VP is the saturation vapor pressure in kPa
This equation supports only Kelvin (K ) and Rankine (R) temperature units.
You must use at least 3 coefficients with this correlation.
You can use up to 6 coefficients with this correlation.
You cannot use this correlation to model the saturated liquid density or the saturation vapor pressure
because this res ults in infinite recursions.
You may have data for the coefficients that you have derived by using different UOMs for L and VP t han
3
the UOMs needed for this correlation (kmol/m and kPa, respectively ). In this case, you must modify your
coefficients to align with the necessary UOMs. See Converting UOMs for Correlation 38 on page 103 for
more information on how to do this.
Usage
We recommend that you us e this correlation to calculate only the following property:
Liquid Viscosity
Correlation 40
The following table lists the identific ation numbers of this correlation with respect to some well-known
sources of thermodynamic data.
SimSci 40
PPDS -
DIPP R 801 -
NIS T TDE 17
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Special Topics SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide
C4
C3e T
Prop R C1 C2T H T
C4
1 1
2C5 8C6 ln 1 y y C5 1 C6 7
1 y 1 y
H T C8 C9
2 5 y3 3 y5 y6 y7 C7
C6 3 y 3 y 5 3 7 C6
4
2
C8 C 9
T C9
for T C9
y T C8
0 for T C9
You must use 9 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation.
Usage
We recommend that you us e this correlation to calculate only the following property:
Ideal Vapor Enthalpy
References
1. Frenk el, M.; Kabo, G.J.; Marsh, K.N.; Roganov, G.N.; Wilhoit, R.C.,Thermodynamics of Organic
Compounds in the Gas State, TRC: College Station, 1994, Vol. II, p. 537
Correlation 41
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 41
PPDS -
DIPP R 801 -
NIS T TDE -
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SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide Special Topics
C2 n 1 i 3
Prop C1 C3 ln X Ci X
X i 4 if n5
1
X
T
1
Cn
4 n 10
You must use at least 2 coefficients with this correlation. However, you should use at least 3 coefficients
to make this correlation temperature dependent.
You can use up to 10 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation. However, SimCentral TDM
converts temperatures to Kelvin (K) before it calculates the property value.
Usage
We recommend that you us e this correlation to calculate only the following property:
Ideal Vapor Enthalpy
Correlation 42
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 42
PPDS -
DIPP R 801 -
NIS T TDE -
i 1
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SimSci 43
PPDS -
DIPP R 801 -
NIS T TDE -
Correlation 44 (Watson)
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 44
PPDS -
DIPP R 801 -
NIS T TDE 9
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SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide Special Topics
i2
T
Tr
TC
You must use at least 2 coefficients with this correlation.
You can use up to 10 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation. However, SimCentral TDM
converts temperatures to Kelvin (K) before it calculates the property value.
Usage
We recommend that you us e this correlation to calculate only the following property:
Latent Heat of Vaporization
Correlation 45
The following table lists the identific ation numbers of this correlation with respect to some well-known
sources of thermodynamic data.
SimSci 45
PPDS -
DIPP R 801 -
NIS T TDE 7
CiT
n i 2
Prop C1 C2TC log TC T
i 3 i2
You must use at least 2 coefficients with this correlation.
You can use up to 10 coefficients with this correlation.
The temperatures must be in Kelvin (K).
Usage
We recommend that you us e this correlation to calculate only the following property:
Liquid Enthalpy
Correlation 46 (Zabransky-Ruzica-Majer)
The following table lists the identific ation numbers of this correlation with respect to some well-known
sources of thermodynamic data.
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SimSci 46
PPDS -
NIS T TDE -
3 4 5 6
Prop C1 TC C22 ln C3 C2C4 2 C2C5 C42 C4C5 C52
3 12 10 30
T
1
TC
You must use at least 1 coefficient with this correlation.
You can use up to 5 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation. However, SimCentral TDM
converts temperatures to Kelvin (K) before it calculates the property value.
Usage
We recommend that you us e this correlation to calculate only the following property:
Liquid Enthalpy
SimSci 47
PPDS -
DIPP R 801 -
NIS T TDE -
Version 3.2 99
SimSci™ SimCentral™ Simulation Platform Thermodynamics Reference Guide Special Topics
T
ln Prop C C1 C2 3 2 C3 3 C4 6
T
P
Prop
PC
T
1
TC
where
P is the temperature-dependent property that you want to calculate
You must use at least 1 coefficient with this correlation.
You can use up to 4 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation. However, SimCentral TDM
converts temperatures to Kelvin (K) and the critical pressure, PC, to the UOMs that you select for the
temperature-dependent property before it calculates the property value.
Usage
We recommend that you us e this correlation to calculate only the following property:
Vapor Pressure
References
1. Wagner, W.,"New vapour pressure measurements for argon and nitrogen and a new method for
establishing rational vapour pressure equations." Cryogenics 1973, 13, 470-482.
2. Thermodynamics-Package for CAPE-A pplications. DECHE MA e.V. [Online] March 28, 2002, pp
7-10. http://dechema.de/dec hema_media/IK_CAPE_Equations -p-888.pdf
http://dechema.de/dechema_media/IK_CAPE _Equations -p-888. pdf (accessed May 1, 2018).
SimSci 48
PPDS -
DIPP R 801 -
NIS T TDE -
T
ln Prop C C1 C2 3 2 C3 5 2 C4 5
T
P
Prop
PC
T
1
TC
where
P is the temperature-dependent property that you want to calculate
You must use at least 1 coefficient with this correlation.
You can use up to 4 coefficients with this correlation.
You can use any temperature UOM when you input data for this correlation. However, SimCentral TDM
converts temperatures to Kelvin (K) and the critical pressure, PC, to the UOMs that you select for the
temperature-dependent property before it calculates the property value.
Usage
We recommend that you us e this correlation to calculate only the following property:
Vapor Pressure
References
1. Wagner, W.,"New vapour pressure measurements for argon and nitrogen and a new method for
establishing rational vapour pressure equations." Cryogenics 1973, 13, 470-482.
Correlation 49
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 49
PPDS -
DIPP R 801 -
NIS T TDE -
3 5 6
Prop C1 TC C22 log C3 C2C4 2 C2C5 C4C5 C62
3 15 30
T
1
TC
You must use at least 1 coefficient with this correlation.
You can use up to 6 coefficients with this correlation.
The temperatures must be in Kelvin (K).
Usage
We recommend that you us e this correlation to calculate only the following property:
Liquid Enthalpy
Correlation 53
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 53
PPDS -
DIPP R 801 -
NIS T TDE -
C 0.21
Prop RTC J1 J 2 1
0.25
J1 6.537 X 1 3 2.467 X 5 6 77.521X 1.208 59.634 X 36.009 X 2 14.606 X 3
T
X 1
C2
You must use 2 coefficients with this correlation. The C2 coefficient cannot equal zero.
You can use any temperature UOM when you input data for this correlation. However, SimCentral TDM
converts temperatures to Kelvin (K) before it calculates the property value.
Usage
We recommend that you us e this correlation to calculate only the following property:
Correlation 54
The following table lists the identific ation numbers of this correlation with respect to some well -known
sources of thermodynamic data.
SimSci 54
PPDS -
DIPP R 801 -
NIS T TDE -
3
1 2 X 1
1 X 2 3 X 1 3 1 3
G 17.111 X 1.742 ln X 25.2 3 tan ln 3 X
2
3 2 3
X 1
T
X 1
C3
where
Hideal is the ideal gas enthalpy
You must use 3 coefficients with this correlation. The C3 coefficient cannot equal zero.
You can use any temperature UOM when you input data for this correlation. However, SimCentral TDM
converts temperatures to Kelvin (K) before it calculates the property value.
You cannot use this correlation to model the ideal gas enthalpy because this results in infinite recursions.
Usage
We recommend that you us e this correlation to calculate only the following property:
Liquid Enthalpy
Note: You can produce PPDX files from the DE THERM software produced and distributed by
DECHEMA, the Aspen Plus soft ware produced and distributed by AspenTec h, or the DDB soft ware
produced and distributed by DDBS T. The PPDX file format was developed by members of the IK -CAPE
Cons ortium and is currently maintained by DE CHEMA.
PRIVATE
BLOCKS AMBIENT
END PRIVATE
AMBIENT
TEMPERATURE 60 F
END AMBIENT
...
...
3. In the AMBIENT block, at the TEMPERATURE paramet er, change the value and unit of measure to
meet your requirements.
4. Save the .ikc file.
A PPENDIX A
Glossary of Terms
The following terms are used in SimCentral, the product documentation, or the online help.
A
Application Ribbon
A horizontal ribbon that contains tabs to invoke P rocess, Fluid Flow and Dynamics simulation actions; set
simulation view preferences; and display the product help.
Auto Solve
The automatic solution of portions of a simulation when sufficient information is available.
B
Badge
A symbol next to a SimCentral object that describes its s tate to the user. For ex ample, in the P roperties
Inspector and Simulation Manager, objects like model instances, variables, and equations have badges
to indicate an error status with tooltips that describe the nature of the error.
C
Calculated Variable
A variable with a value that is not specified by the user and with its specification box unchecked. The
solver determines the value of calculated variables.
Canvas
The graphical representation of the Flowsheet on which models are placed and connected to build a
simulation.
Client
The computer us ed to run the user interfac e and that connects to the server computer.
Condition
An object defined by the Model Writer within the Model Editor which evaluates a boolean expression
composed of parameters. When conditions are used in a simulation, they describe the variables,
equations, and submodels that are used by the model instance based on parameter selections made by
the Simulation Builder.
Connection
An object that provides the numeric al equivalence of variables that it connects. Connections between
model Instances wit h the same Port Type define variable streams that represent the material flowing
between the models. See Variable Connections and Paramet er Connections.
Connection Model
A library model that looks like a connector on the Canvas. Typical connection models are Pipes and
Streams.
Connector
The graphical representation of a connection on the Canvas.
D
Description
Descriptive text provided by the Model Writer for models and their parameters, variables, and equations,
or by the Simulation Builder for model instances placed on the Canvas. Descriptions can normally be
viewed by mouse-over tooltips.
Dynamic Attribute
A variable attribute for a Dynamic simulation. Possible values are state variables, operated on by the
der() function, and time-derivative variables creat ed by the der() operator.
Dynamics Mode
A Simulation Mode that solves both algebraic and time -derivative equations over successive integration
time steps.
E
Editor
See Model Editor, Port Editor, and Fluid Editor.
Enumerated Parameter
A type of parameter wit h text-based options that are selectable by the Simulation Builder.
Equation
An object that describes the mathematical relationship of variables and real parameters. Model Writers
add equations to Model Types through the Model Editor. Simulation Builders may also create
Flowsheet-level equations using the Simulation Manager.
External
An object defined by the Model Writer within the Model Editor that defines an external DLL in which
variable relationships reside.
F
Fluid Editor
A configuration editor used by Simulation B uilders to modify the fluids used by a simulation.
Fluid Flow Mode
A pressure-driven steady state Simulation Mode. Fluid Flow Mode is defined by the collection of variable
specifications which typically invoke a simultaneous net work solution.
Fluid State (Instance)
An instance of a Fluid State submodel whose variables represent the thermodynamic st ate of that fluid
instance through values such as temperature, pressure, and enthalpy.
Fluid State (Model Type)
A Model Type that represents fluid behavior. Used as a submodel in process equipment Model Ty pes.
Fluid Type
A Fluid Type describes the thermodynamic behavior assigned to model instances in a simulation.
Free Variable
See Calc ulated Variable.
G
Grid
Visible, equally-s paced vertical and horizontal lines on the Canvas that can be used to align objects.
Group Box
An area within the Roles Manager, Properties Inspector, and editors to which columns are dragged to
group data. When empty, the Group Box reads "group by area" and "Drag a field here to group by that
field."
Guide Lines
A vertical or horizontal line that appears on the simulation Canvas when a model instance being moved
is adjacent to another. Used to help align model instances with one another.
H
History Manager
An editor that allows you t o define the frequency and quantity of simulation dat a that you want to save for
historical reference.
I
Icon
The graphical symbol that defines the appearance of all Model Types, Port Types, and Fluid Types on
the Canvas.
Integer Parameter
A Parameter that contains integer values. Integer parameters, such as the number of ports, are used to
configure models.
Invariant Attribute
A Variable and Parameter attribute that indicates the value does not change when you revert a
simulation to an earlier snapshot.
K
Keyword View
The detailed information pane of the Simulation Manager, which allows modification of a selected object.
L
Library
See Model Library.
M
Manager
See Simulation Manager, UOM Manager, Snapshot Manager, and Role Manager.
Mode
The solution mode of a simulation that includes a collection of predefined variable specifications and, in
some cases, special solvers.
Model Editor
The configuration editor used by Model Writers to define Model Types.
Model (Instance)
The mathematical relations hips defined by a Model Type composed of paramet ers, variables, and
equations that define a specific unit operation, such as a valve or pump that exists within a Flowsheet.
Model Library
A collection of Model Types, Fluid Types, Curve Types, and Port Types residing in the Repository, or a
single simulation-specific Model Library residing with a simulation.
Model Library (Display)
A UI component that displays Model Libraries, shapes, and referenc es that can be dragged onto the
Canvas.
A paramet er that contains integer values. Integer parameters can be used to configure a model, such as
defining how many ports it has.
The act of writing a Model Type.
N
Not Solved Variable Attribute
A Variable attribute that indicates that the variable is invalid, stale, or otherwise incorrect and should not
be used. Not solved variables are indic ated in grey strike-through text.
P
Parameter
An object that repres ents the static values of a simulation. Model Writers can add parameters using the
Model Editor and Simulation Builders can add parameters through the Simulation Manager. See Real
Parameter, Enumerated Parameter, Integer Parameter and Fluid Type.
Parameter Connection
A parameter connection is defined in the Model Editor to directionally transfer parameter values through
port connections. Parameter connections of a special parameter type called FluidTy pe are used to
transfer fluid information to connected models.
Parameter Connection
A way of connecting parameters across ports and submodels to trans fer parameter values, such as Fluid
Types.
Port Editor
The configuration editor used by Model Writers to define Port Ty pes.
Port Type
A defined collection of variables that define the stream connection information bet ween model instances
connected by identical Port Types.
Process Mode
Process Mode performs steady state simulations to create and improve process design
Profile
An object which graphically displays scalar and vector data.
Properties Inspector
A model instance property view accessed through the Canvas or Simulation Manager that allows
Simulation Builders to inspect and configure model instances.
Q
Quick Filter
A disposable Simulation Manager filter created for the immediat e search of an object in the Simulation
Manager. Save it if you want to use it again.
R
Real Parameter
A parameter that contains real numerical values (not integers or enumerations) and is defined using
Variable Types. Real parameters can be used in eq uations, but are treated as a fix ed value. A typical real
parameter could be Pi with the value 3.14159.
Repository
The storage location of simulations, Model Libraries, and Variable Types on the server to which all
SimCent ral users of that server have access.
Repository Manager
The UI component that displays simulations in the Repository.
Required Variable Attribute
A variable attribute for which a Simulation Builder must provide a numerical value.
Reset Snapshot
A function that resets only the calculated values of a previously captured Snapshot. The variable
specifications and real parameters of the simulation being reset are not changed.
Revert Snapshot
A function that reverts the vari able specifications, both specified and calculated variable values, and real
parameter values of a previously captured Snapshots.
Ribbon
A set of controls at the top of the UI where common user operations are grouped.
Role
Your role wit hin SimCentral. You can select Model Writing, which is the creation and modification of
Model Types, or Simulation Building, which is the use of existing Model Types within a simulation.
Additional roles may be defined in the Role Manager.
Roles Manager
A manager used to modify default roles and add new roles.
S
Scenario Manager
An editor that allows you to manually script, automatically record and run simulation actions.
Set By User Variable Attribute
A Variable attribute that is set when the Simulation Builder enters a value for a specified variable.
Shapes
Primitive drawing objects, such as squares or circles, that can be dragged from the Shapes Model
Library to the Canvas.
SimCentral Button
The SimCentral Button contains options to create, import, open, rename, copy, delete, and export
simulations.
SimCentral Server
The computer us ed to host the solver and the Repository.
Simulation
A collection of Flowsheets and their connected model instanc es that define a process.
Simulation Building
The act of building a simulation using existing Model Types.
Simulation Canvas
See Canvas.
Simulation Manager
A hierarchical view of a simulation that allows the Simulation B uilder to explore and modify the simulation
and its objects.
Snapshot
The collection of simulation dat a saved with the simulation that defines the variable specifications,
variable values, and real parameter values. A Snapshot is us ed to reset or revert a simulation state as it
existed at the point that it was saved.
Snapshot Manager
The UI component that lets you manage existing simulations and capture new ones.
Solver
The soft ware component that solves the mathematical relationships of a simulation.
Specified Variable
A variable with a value specified by the Simulation Builder and with its specification box checked. The
solver does not change the value of specified variables.
State Variable
A Variable with the dynamic attribut e "State Value," whose value is calculated by the evaluation and
integration of its time derivative.
Status Bar
The single line display at the bottom of the user interface which provides system status information.
Submodel
A Submodel is a model which is part of another model, such as a Fluid State submodel. Typically,
submodels are defined so that they can be reused across many different models.
T
Theme
A collection of text, background, and highlighting colors that can be selected per user preference.
Themes include Dark, Light, and Windows.
Thermo Type
The implementation that SimCentral uses to determine the Fluid State's properties, such as SimSci
Thermodynamics, an external DLL, or a named set of Equations in the Fluid State Submodel.
Trend
An object which graphically displays the time-dependent behavior of a variable during a dynamic
simulation.
Types
See Model Types, Variable Types, Port Types, and Fluid Types.
U
UOM Categories
A sortable grouping of relat ed Variable Types for the purpose of updating their display UOM in a UOM
Slate.
UOM Manager
A manager used to create and manage UOM Slates.
UOM Slate
A collection of UOM settings for all Variable Types, typically representative of a specific count ry or
industry. SI is a standard UOM Slate which comes with SimCentral.
V