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Welcome to XSEOS

Version 10.05.12
XSEOS is an Excel add-in to compute thermodynamic properties
using excess Gibbs free energy models and equations of state.
Copyright (C) 2008-10 Marcelo Castier
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
Please refer to the Worksheet "GNU GPL License" for the license text.
Developed by:
Marcelo Castier
Department of Chemical and Petroleum Engineering
United Arab Emirates University
P.O. Box 17555
Al Ain, United Arab Emirates
E-mails: mcastier@uaeu.ac.ae mcastier@gmail.com
Correlations for properties of oil fractions adapted
from Fortran codes written by Geraldo L. Rochocz
XSEOS is an Excel add-in to compute thermodynamic properties
using excess Gibbs free energy models and equations of state.
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
Please refer to the Worksheet "GNU GPL License" for the license text.
E-mails: mcastier@uaeu.ac.ae mcastier@gmail.com
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Version 3, 29 June 2007
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The hypothetical commands `show w' and `show c' should show the appropriate
parts of the General Public License. Of course, your program's commands
might be different; for a GUI interface, you would use an "about box".
You should also get your employer (if you work as a programmer) or school,
if any, to sign a "copyright disclaimer" for the program, if necessary.
For more information on this, and how to apply and follow the GNU GPL, see
<http://www.gnu.org/licenses/>.
The GNU General Public License does not permit incorporating your program
into proprietary programs. If your program is a subroutine library, you
may consider it more useful to permit linking proprietary applications with
the library. If this is what you want to do, use the GNU Lesser General
Public License instead of this License. But first, please read
<http://www.gnu.org/philosophy/why-not-lgpl.html>.
Notes and comments
Literature references:
Some of the models implemented in XSEOS are relatively new and are not discussed in textbooks.
In such cases, references to scientific journals are provided.
Other models implemented in XSEOS are commonly used by the oil/gas/chemical industry and are discussed in many textbooks.
Given that XSEOS is primarily intended for education and access to scientific journals may not be immediate for all students,
reference to a textbook was preferred in these cases. In the case of the most popular models, many textbooks actually discuss them,
but a single reference is provided, as example.
Version history:
7.11.29:
(a) fixed r and q values of methanol in the UNIQUAC sheet.
8.01.17:
(a) fixed function rkp (previously called srkp by mistake)
(b) included Margules model.
(c) included reference to the MTC equation of state
8.01.29:
(a) included function eosresidual to compute gr/(RT),.hr/(RT), sr/R, and cpr/R given T,v,x.
(b) included specific functions for each EOS that interface the function eosresidual.
8.04.24
(a) uses a less tight convergence criterion in the EOS root-finding procedure to reduce numerical crashes.
(b) fixed a comment about isenthalpic expansion in the SRK worksheet.
8.05.20
(a) included a version of the Peng-Robinson EOS with a quadratic mixing rule for the b-parameter.
(b) included the following methods to predict Tc, Pc, acentric factor, and molar mass of oil fractions
b.1: Whitson interpolation functions
b.2: Kesler-Lee correlations
b.3: Edminster correlation for acentric factor
8.09.22
(a) enhanced compatibility with Excel 2007.
9.04.01
(a) included several methods to predict critical temperature, critical pressure, and acentric factor of oil fractions
9.11.17
(a) included the parachor, Miqueu, and Danesh methods to predict surface tension
(b) included functions to compute liquid or vapor molar volume with each equation of state
10.03.22
(a) the surface tension examples were moved to a separate file because they were slowing down all spreadsheet calculations
10.05.12
(a) corrected the temperature used to compute the properties of stream III in the adiabatic mixing example of the UNIQUAC worksheet
Other models implemented in XSEOS are commonly used by the oil/gas/chemical industry and are discussed in many textbooks.
Given that XSEOS is primarily intended for education and access to scientific journals may not be immediate for all students,
reference to a textbook was preferred in these cases. In the case of the most popular models, many textbooks actually discuss them,
(a) uses a less tight convergence criterion in the EOS root-finding procedure to reduce numerical crashes.
(a) included several methods to predict critical temperature, critical pressure, and acentric factor of oil fractions
(a) the surface tension examples were moved to a separate file because they were slowing down all spreadsheet calculations
(a) corrected the temperature used to compute the properties of stream III in the adiabatic mixing example of the UNIQUAC worksheet
Calculation of activity coefficients and excess properties in binary mixtures using the 2-, 3- or 4-suffix Margules model
Reference:
Reid, R.C., J.M. Prausnitz, and B.E. Poling
The Properties of Gases and Liquids
4th ed., McGraw-Hill, New York, 1987.
Color convention: Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
Comments about the Margules model:
(1) Unlike other models in XSEOS, the Margules model is implemented for binary mixtures only;
(2) To use Margules 2-suffix formula, set the values of B and C to zero;
(3) To use Margules 3-suffix formula, set the value of C to zero;
(4) Acitivity coefficients were derived from the following form of the Margules molar excess Gibbs free energy (Reid et al., 1987):
methyl ethyl ketone(1)+toluene(2)
Example taken from Smith, J.M., H.C. van Ness, and M.M. Abbott, Introduction to Chemical Engineering Thermodynamics, 6th ed.,McGraw-Hill, page 424.
Comment: Smith, van Ness, and Abbott write the Margules equation in a form different from the one above. Therefore, the parameters they provide
cannot be used directly and must be converted to the above representation. The values of parameters A and B below represent these conversions.
Universal gas constant and temperature
R (J /(mol.K)) 8.314
T (K) 323.15
Model parameters
A 765.7007
B -233.74
C 0
These 2 columns were calculated These two columns were calculated
with array function margules. with spreadsheet formulas.
x1 x2 lngama(1) lngama(2) gama(1)
0 1 #NAME? #NAME? #NAME?
0.05 0.95 #NAME? #NAME? #NAME?
0.1 0.9 #NAME? #NAME? #NAME?
0.15 0.85 #NAME? #NAME? #NAME?
0.2 0.8 #NAME? #NAME? #NAME?
0.25 0.75 #NAME? #NAME? #NAME?
0.3 0.7 #NAME? #NAME? #NAME?
0.35 0.65 #NAME? #NAME? #NAME?
( ) ( )
( )
2
1 2
1 2 1 2
E
x x g
A B x x C x x
RT RT
= + +
0.4 0.6 #NAME? #NAME? #NAME?
0.45 0.55 #NAME? #NAME? #NAME?
0.5 0.5 #NAME? #NAME? #NAME?
0.55 0.45 #NAME? #NAME? #NAME?
0.6 0.4 #NAME? #NAME? #NAME?
0.65 0.35 #NAME? #NAME? #NAME?
0.7 0.3 #NAME? #NAME? #NAME?
0.75 0.25 #NAME? #NAME? #NAME?
0.8 0.2 #NAME? #NAME? #NAME?
0.85 0.15 #NAME? #NAME? #NAME?
0.9 0.1 #NAME? #NAME? #NAME?
0.95 0.05 #NAME? #NAME? #NAME?
1 0 #NAME? #NAME? #NAME?
The values highlighted with a pink background are the activity coefficients of methyl ethyl ketone(1) and toluene(2) at infinite dilution.
They are in perfect agreement with the values reported by Smith, van Ness, and Abbott.
Calculation of activity coefficients and excess properties in binary mixtures using the 2-, 3- or 4-suffix Margules model
(4) Acitivity coefficients were derived from the following form of the Margules molar excess Gibbs free energy (Reid et al., 1987):
Example taken from Smith, J.M., H.C. van Ness, and M.M. Abbott, Introduction to Chemical Engineering Thermodynamics, 6th ed.,McGraw-Hill, page 424.
Smith, van Ness, and Abbott write the Margules equation in a form different from the one above. Therefore, the parameters they provide
cannot be used directly and must be converted to the above representation. The values of parameters A and B below represent these conversions.
These two columns were calculated These 4 columns were calculated
with spreadsheet formulas. with array function margulesxs.
gama(2) ge/(RT) he/(RT) se/R cpe/R
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
The values highlighted with a pink background are the activity coefficients of methyl ethyl ketone(1) and toluene(2) at infinite dilution.
Calculation of activity coefficients and excess properties using Regular Solution Theory
Reference:
Reid, R.C., J.M. Prausnitz, and B.E. Poling
The Properties of Gases and Liquids
4th ed., McGraw-Hill, New York, 1987.
Color convention: Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
Universal gas constant and temperature
R (J /(mol.K)) 8.314
T (K) 344
Model parameters
v(cm3/mol) delta (J/cm3)^(1/2)
n-pentane 116 14.5
n-octane 164 15.3
These 2 columns were calculated These two columns were calculated
with array function regsol. with spreadsheet formulas.
x(n-pentane) x(n-octane) lngama(n-pentane) lngama(n-octane) gama(n-pentane)
0 1 #NAME? #NAME? #NAME?
0.02 0.98 #NAME? #NAME? #NAME?
0.04 0.96 #NAME? #NAME? #NAME?
0.06 0.94 #NAME? #NAME? #NAME?
0.08 0.92 #NAME? #NAME? #NAME?
0.1 0.9 #NAME? #NAME? #NAME?
0.12 0.88 #NAME? #NAME? #NAME?
0.14 0.86 #NAME? #NAME? #NAME?
0.16 0.84 #NAME? #NAME? #NAME?
0.18 0.82 #NAME? #NAME? #NAME?
0.2 0.8 #NAME? #NAME? #NAME?
0.22 0.78 #NAME? #NAME? #NAME?
0.24 0.76 #NAME? #NAME? #NAME?
0.26 0.74 #NAME? #NAME? #NAME?
0.28 0.72 #NAME? #NAME? #NAME?
0.3 0.7 #NAME? #NAME? #NAME?
0.32 0.68 #NAME? #NAME? #NAME?
0.34 0.66 #NAME? #NAME? #NAME?
0.36 0.64 #NAME? #NAME? #NAME?
0.38 0.62 #NAME? #NAME? #NAME?
0.4 0.6 #NAME? #NAME? #NAME?
0.42 0.58 #NAME? #NAME? #NAME?
0.44 0.56 #NAME? #NAME? #NAME?
0.46 0.54 #NAME? #NAME? #NAME?
0.48 0.52 #NAME? #NAME? #NAME?
0.5 0.5 #NAME? #NAME? #NAME?
0.52 0.48 #NAME? #NAME? #NAME?
0.54 0.46 #NAME? #NAME? #NAME?
0.56 0.44 #NAME? #NAME? #NAME?
0.58 0.42 #NAME? #NAME? #NAME?
0.6 0.4 #NAME? #NAME? #NAME?
0.62 0.38 #NAME? #NAME? #NAME?
0.64 0.36 #NAME? #NAME? #NAME?
0.66 0.34 #NAME? #NAME? #NAME?
0.68 0.32 #NAME? #NAME? #NAME?
0.7 0.3 #NAME? #NAME? #NAME?
0.72 0.28 #NAME? #NAME? #NAME?
0.74 0.26 #NAME? #NAME? #NAME?
0.76 0.24 #NAME? #NAME? #NAME?
0.78 0.22 #NAME? #NAME? #NAME?
0.8 0.2 #NAME? #NAME? #NAME?
0.82 0.18 #NAME? #NAME? #NAME?
0.84 0.16 #NAME? #NAME? #NAME?
0.86 0.14 #NAME? #NAME? #NAME?
0.88 0.12 #NAME? #NAME? #NAME?
0.9 0.1 #NAME? #NAME? #NAME?
0.92 0.08 #NAME? #NAME? #NAME?
0.94 0.06 #NAME? #NAME? #NAME?
0.96 0.04 #NAME? #NAME? #NAME?
0.98 0.02 #NAME? #NAME? #NAME?
1 0 #NAME? #NAME? #NAME?
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1
0 0.1 0.2 0.3 0.4 0.5
L
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a
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Mole fraction n-pentane
0.8
0.9
1
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0 0.1 0.2 0.3 0.4
g
e
/
(
R
T
)

Mole fraction of n
Calculation of activity coefficients and excess properties using Regular Solution Theory
These two columns were calculated These 4 columns were calculated with array function regsolxs.
with spreadsheet formulas.
gama(n-octane) ge/(RT) he/(RT) se/R cpe/R
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
0.5 0.6 0.7 0.8 0.9 1
Mole fraction n-pentane
n-pentane
n-octane
0.5 0.6 0.7 0.8 0.9 1
Mole fraction of n-pentane
Calculation of activity coefficients and excess properties using the Flory-Huggins model
Reference:
Reid, R.C., J.M. Prausnitz, and B.E. Poling
The Properties of Gases and Liquids
4th ed., McGraw-Hill, New York, 1987.
Color convention: Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
R (cal/(mol.K)) T(K)
1.987 344
Size parameter 1 5
Chi parameter (symmetrical matrix) 0 0.1
0.1 0
These 2 columns were calculated
with array function fh.
x1 x2 lngama(1) lngama(2)
0 1 #NAME? #NAME?
0.02 0.98 #NAME? #NAME?
0.04 0.96 #NAME? #NAME?
0.06 0.94 #NAME? #NAME?
0.08 0.92 #NAME? #NAME?
0.1 0.9 #NAME? #NAME?
0.12 0.88 #NAME? #NAME?
0.14 0.86 #NAME? #NAME?
0.16 0.84 #NAME? #NAME?
0.18 0.82 #NAME? #NAME?
0.2 0.8 #NAME? #NAME?
0.22 0.78 #NAME? #NAME?
0.24 0.76 #NAME? #NAME?
0.26 0.74 #NAME? #NAME?
0.28 0.72 #NAME? #NAME?
0.3 0.7 #NAME? #NAME?
0.32 0.68 #NAME? #NAME?
0.34 0.66 #NAME? #NAME?
0.36 0.64 #NAME? #NAME?
0.38 0.62 #NAME? #NAME?
0.4 0.6 #NAME? #NAME?
0.42 0.58 #NAME? #NAME?
0.44 0.56 #NAME? #NAME?
0.46 0.54 #NAME? #NAME?
0.48 0.52 #NAME? #NAME?
0.5 0.5 #NAME? #NAME?
0.52 0.48 #NAME? #NAME?
0.54 0.46 #NAME? #NAME?
0.56 0.44 #NAME? #NAME?
0.58 0.42 #NAME? #NAME?
0.6 0.4 #NAME? #NAME?
0.62 0.38 #NAME? #NAME?
0.64 0.36 #NAME? #NAME?
0.66 0.34 #NAME? #NAME?
0.68 0.32 #NAME? #NAME?
0.7 0.3 #NAME? #NAME?
0.72 0.28 #NAME? #NAME?
0.74 0.26 #NAME? #NAME?
0.76 0.24 #NAME? #NAME?
0.78 0.22 #NAME? #NAME?
0.8 0.2 #NAME? #NAME?
0.82 0.18 #NAME? #NAME?
0.84 0.16 #NAME? #NAME?
0.86 0.14 #NAME? #NAME?
0.88 0.12 #NAME? #NAME?
0.9 0.1 #NAME? #NAME?
0.92 0.08 #NAME? #NAME?
0.94 0.06 #NAME? #NAME?
0.96 0.04 #NAME? #NAME?
0.98 0.02 #NAME? #NAME?
1 0 #NAME? #NAME?
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1
0 0.1 0.2 0.3 0.4
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Mole fraction of component 1
1
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1
0 0.1 0.2 0.3 0.4 0.5
g
e
/
(
R
T
)

Mole fraction of component 1
Calculation of activity coefficients and excess properties using the Flory-Huggins model
These two columns were calculated These 4 columns were calculated with array function fhxs.
with spreadsheet formulas.
gama(1) gama(2) ge/(RT) he/(RT) se/R cpe/R
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
0.5 0.6 0.7 0.8 0.9 1
Mole fraction of component 1
Component 1
Component 2
0.5 0.6 0.7 0.8 0.9 1
Mole fraction of component 1
Calculation of activity coefficients and excess properties using the Wilson model
Reference:
Reid, R.C., J.M. Prausnitz, and B.E. Poling
The Properties of Gases and Liquids
4th ed., McGraw-Hill, New York, 1987.
Color convention: Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
Acetone(1)+Water(2)
R (cal/(mol.K)) T(K)
1.987 344
V (cm3/mol) 74.05 18.07
Binary interactions (cal/mol) 0 291.27
1448.01 0
These 2 columns were calculated
with array function wilson.
x1 x2 lngama(1)
0 1 #NAME?
0.02 0.98 #NAME?
0.04 0.96 #NAME?
0.06 0.94 #NAME?
0.08 0.92 #NAME?
0.1 0.9 #NAME?
0.12 0.88 #NAME?
0.14 0.86 #NAME?
0.16 0.84 #NAME?
0.18 0.82 #NAME?
0.2 0.8 #NAME?
0.22 0.78 #NAME?
0.24 0.76 #NAME?
0.26 0.74 #NAME?
0.28 0.72 #NAME?
0.3 0.7 #NAME?
0.32 0.68 #NAME?
0.34 0.66 #NAME?
0.36 0.64 #NAME?
0.38 0.62 #NAME?
0.4 0.6 #NAME?
0.42 0.58 #NAME?
0.44 0.56 #NAME?
0.46 0.54 #NAME?
0.48 0.52 #NAME?
0.5 0.5 #NAME?
0.52 0.48 #NAME?
0.54 0.46 #NAME?
0.56 0.44 #NAME?
0.58 0.42 #NAME?
0.6 0.4 #NAME?
0.62 0.38 #NAME?
0.64 0.36 #NAME?
0.66 0.34 #NAME?
0.68 0.32 #NAME?
0.7 0.3 #NAME?
0.72 0.28 #NAME?
0.74 0.26 #NAME?
0.76 0.24 #NAME?
0.78 0.22 #NAME?
0.8 0.2 #NAME?
0.82 0.18 #NAME?
0.84 0.16 #NAME?
0.86 0.14 #NAME?
0.88 0.12 #NAME?
0.9 0.1 #NAME?
0.92 0.08 #NAME?
0.94 0.06 #NAME?
0.96 0.04 #NAME?
0.98 0.02 #NAME?
1 0 #NAME?
Parameter fitting in the Wilson model from vapor-liquid equilibrium data using Excel Solver
Modified version of problem 12.1: Smith, van Ness, and Abbott, Introduction to Chemical Engineering Thermodynamics, 6th edition, Mc-Graw-Hill, 2001 (reference to the data points available there).
Objective:
Fit the binary interaction parameters of the Wilson model using experimental vapor-liquid equilibrium data minimizing the summation of the squared difference between experimental and calculated pressures.
methanol(1)+water(2)
R (cal/(mol.K)) T(K)
1.987 333.15
Molar volume (cm3/mol) 40.73 18.07
Binary interactions 0 200
600 0
The first five columns are experimental data for the mixture.
x1exp x2exp y1exp
0 1 0
0.1686 0.8314 0.5714
0.2167 0.7833 0.6268
0.3039 0.6961 0.6943
0.3681 0.6319 0.7345
0.4461 0.5539 0.7742
0.5282 0.4718 0.8085
0.6044 0.3956 0.8383
0.6804 0.3196 0.8733
0.7255 0.2745 0.8922
0.7776 0.2224 0.9141
1 0 1
Calculation of activity coefficients and excess properties using the Wilson model
Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
These 2 columns were calculated These two columns were calculated These 4 columns were calculated with array function wilsonxs.
with array function wilson. with spreadsheet formulas.
lngama(2) gama(1) gama(2) ge/(RT) he/(RT)
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
Parameter fitting in the Wilson model from vapor-liquid equilibrium data using Excel Solver
Modified version of problem 12.1: Smith, van Ness, and Abbott, Introduction to Chemical Engineering Thermodynamics, 6th edition, Mc-Graw-Hill, 2001 (reference to the data points available there).
Fit the binary interaction parameters of the Wilson model using experimental vapor-liquid equilibrium data minimizing the summation of the squared difference between experimental and calculated pressures.
Pure component vapor pressures
P1sat 84.562
P2sat 19.953
The first five columns are experimental data for the mixture. These 2 columns were calculated These final columns were calculated with spreadsheet formulas.
with array function wilson.
y2exp Pexp(kPa) lngama1 lngama2 gama1
1 19.953 #NAME? #NAME? #NAME?
0.4286 39.223 #NAME? #NAME? #NAME?
0.3732 42.984 #NAME? #NAME? #NAME?
0.3057 48.852 #NAME? #NAME? #NAME?
0.2655 52.784 #NAME? #NAME? #NAME?
0.2258 56.652 #NAME? #NAME? #NAME?
0.1915 60.614 #NAME? #NAME? #NAME?
0.1617 63.998 #NAME? #NAME? #NAME?
0.1267 67.924 #NAME? #NAME? #NAME?
0.1078 70.229 #NAME? #NAME? #NAME?
0.0859 72.832 #NAME? #NAME? #NAME?
0 84.562 #NAME? #NAME? #NAME?
These 4 columns were calculated with array function wilsonxs.
se/R cpe/R
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
Modified version of problem 12.1: Smith, van Ness, and Abbott, Introduction to Chemical Engineering Thermodynamics, 6th edition, Mc-Graw-Hill, 2001 (reference to the data points available there).
Fit the binary interaction parameters of the Wilson model using experimental vapor-liquid equilibrium data minimizing the summation of the squared difference between experimental and calculated pressures.
These final columns were calculated with spreadsheet formulas.
gama2 Pcalc(kPa) deltaP deltaP^2 y1calc y2calc
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
Objective function: Sum(deltaP^2) #NAME?
Hint: use Solver to minimize the objective function cell
changing the two cells that correspond to the binary
interaction parameters of the Wilson model.
Calculation of activity coefficients and excess properties using the TK-Wilson model
Color convention: Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
R (cal/(mol.K)) T(K)
1.987 344
V (cm3/mol) 74.05 18.07 Parameters for a hypothetical mixture
Binary interactions (cal/mol) 0 291.27
1448.01 0
These 2 columns were calculated
with array function tkwilson.
x1 x2 lngama(1) lngama(2)
0 1 #NAME? #NAME?
0.02 0.98 #NAME? #NAME?
0.04 0.96 #NAME? #NAME?
0.06 0.94 #NAME? #NAME?
0.08 0.92 #NAME? #NAME?
0.1 0.9 #NAME? #NAME?
0.12 0.88 #NAME? #NAME?
0.14 0.86 #NAME? #NAME?
0.16 0.84 #NAME? #NAME?
0.18 0.82 #NAME? #NAME?
0.2 0.8 #NAME? #NAME?
0.22 0.78 #NAME? #NAME?
0.24 0.76 #NAME? #NAME?
0.26 0.74 #NAME? #NAME?
0.28 0.72 #NAME? #NAME?
0.3 0.7 #NAME? #NAME?
0.32 0.68 #NAME? #NAME?
0.34 0.66 #NAME? #NAME?
0.36 0.64 #NAME? #NAME?
0.38 0.62 #NAME? #NAME?
0.4 0.6 #NAME? #NAME?
0.42 0.58 #NAME? #NAME?
0.44 0.56 #NAME? #NAME?
0.46 0.54 #NAME? #NAME?
0.48 0.52 #NAME? #NAME?
0.5 0.5 #NAME? #NAME?
0.52 0.48 #NAME? #NAME?
0.54 0.46 #NAME? #NAME?
0.56 0.44 #NAME? #NAME?
0.58 0.42 #NAME? #NAME?
0.6 0.4 #NAME? #NAME?
0.62 0.38 #NAME? #NAME?
0.64 0.36 #NAME? #NAME?
0.66 0.34 #NAME? #NAME?
0.68 0.32 #NAME? #NAME?
0.7 0.3 #NAME? #NAME?
0.72 0.28 #NAME? #NAME?
0.74 0.26 #NAME? #NAME?
0.76 0.24 #NAME? #NAME?
0.78 0.22 #NAME? #NAME?
0.8 0.2 #NAME? #NAME?
0.82 0.18 #NAME? #NAME?
0.84 0.16 #NAME? #NAME?
0.86 0.14 #NAME? #NAME?
0.88 0.12 #NAME? #NAME?
0.9 0.1 #NAME? #NAME?
0.92 0.08 #NAME? #NAME?
0.94 0.06 #NAME? #NAME?
0.96 0.04 #NAME? #NAME?
0.98 0.02 #NAME? #NAME?
1 0 #NAME? #NAME?
Calculation of activity coefficients and excess properties using the TK-Wilson model
Cells such as this one are problem specifications.
Parameters for a hypothetical mixture
These two columns were calculated These 4 columns were calculated with array function tkwilsonxs.
with spreadsheet formulas.
gama(1) gama(2) ge/(RT) he/(RT) se/R
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
These 4 columns were calculated with array function tkwilsonxs.
cpe/R
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
Calculation of activity coefficients and excess properties using the NRTL model
Reference:
Reid, R.C., J.M. Prausnitz, and B.E. Poling
The Properties of Gases and Liquids
4th ed., McGraw-Hill, New York, 1987.
Color convention: Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
R (cal/(mol.K)) T(K)
1.987 333.15
alfa 0.3 0.3
0.3 0.3
Binary interactions (cal/mol) 0 -270.3
840.8 0
These 2 columns were calculated
with array function nrtl.
x1 x2 lngamma(1)
0 1 #NAME?
0.02 0.98 #NAME?
0.04 0.96 #NAME?
0.06 0.94 #NAME?
0.08 0.92 #NAME?
0.1 0.9 #NAME?
0.12 0.88 #NAME?
0.14 0.86 #NAME?
0.16 0.84 #NAME?
0.18 0.82 #NAME?
0.2 0.8 #NAME?
0.22 0.78 #NAME?
0.24 0.76 #NAME?
0.26 0.74 #NAME?
0.28 0.72 #NAME?
0.3 0.7 #NAME?
0.32 0.68 #NAME?
0.34 0.66 #NAME?
0.36 0.64 #NAME?
0.38 0.62 #NAME?
0.4 0.6 #NAME?
0.42 0.58 #NAME?
0.44 0.56 #NAME?
0.46 0.54 #NAME?
0.48 0.52 #NAME?
0.5 0.5 #NAME?
0.52 0.48 #NAME?
0.54 0.46 #NAME?
0.56 0.44 #NAME?
0.58 0.42 #NAME?
0.6 0.4 #NAME?
0.62 0.38 #NAME?
0.64 0.36 #NAME?
0.66 0.34 #NAME?
0.68 0.32 #NAME?
0.7 0.3 #NAME?
0.72 0.28 #NAME?
0.74 0.26 #NAME?
0.76 0.24 #NAME?
0.78 0.22 #NAME?
0.8 0.2 #NAME?
0.82 0.18 #NAME?
0.84 0.16 #NAME?
0.86 0.14 #NAME?
0.88 0.12 #NAME?
0.9 0.1 #NAME?
0.92 0.08 #NAME?
0.94 0.06 #NAME?
0.96 0.04 #NAME?
0.98 0.02 #NAME?
1 0 #NAME?
Parameter fitting in the NRTL model from isothermal vapor-liquid equilibrium data using Excel Solver
Modified version of problem 12.1: Smith, van Ness, and Abbott, Introduction to Chemical Engineering Thermodynamics, 6th edition, Mc-Graw-Hill, 2001 (reference to the data points available there).
Objective:
Fit the binary interaction parameters of the NRTL model using experimental vapor-liquid equilibrium data minimizing the summation of the squared difference between experimental and calculated pressures.
methanol(1)+water(2)
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1
0 0.1 0.2
T
h
e
r
m
o
d
y
n
a
m
i
c

p
r
o
p
e
r
t
y

R (cal/(mol.K)) T(K)
1.987 333.15
alfa 0.3 0.3
0.3 0.3
Binary interactions (cal/mol) 0 -100
100 0
The first five columns are experimental data for the mixture.
x1exp x2exp y1exp
0 1 0
0.1686 0.8314 0.5714
0.2167 0.7833 0.6268
0.3039 0.6961 0.6943
0.3681 0.6319 0.7345
0.4461 0.5539 0.7742
0.5282 0.4718 0.8085
0.6044 0.3956 0.8383
0.6804 0.3196 0.8733
0.7255 0.2745 0.8922
0.7776 0.2224 0.9141
1 0 1
Parameter fitting in the NRTL model from isobaric vapor-liquid equilibrium data using Excel Solver
Objective:
Fit the binary interaction parameters of the NRTL model using experimental vapor-liquid equilibrium data minimizing the summation of the squared difference between experimental and calculated temperatures.
Experimental data
Radhamma, M. , Cheng-Ting Hsieh, P. Venkatesu, M. V. Prabhakara Rao, Ming-Jer Lee, and Ho-mu Lin
Isobaric VaporLiquid Equilibrium for Dimethylsulfoxide with Chloroethanes and Chloroethenes
0
10
20
30
40
50
60
70
80
90
0 0.2 0.4
P
r
e
s
s
u
r
e

(
k
P
a
)

Mole fraction of methanol
J. Chem. Eng. Data 2008, 53, 374377
1,2-DCE DMSO
C1 85.45 49.37
C2 -6920.4 -7620.6
C3 0 0
C4 0 0
C5 -10.65 -4.63
C6 9.140E-06 4.380E-07
C7 2 2
R (using R=1 is equivalent to fitting the interaction parameters/R, with unit in Kelvin)
1
1,2-DCE (1) DMSO (2)
alfa 0 0.3
0.3 0
Binary interactions (cal/mol) 0 -110.316
91.082 0
P experimental (kPa) 95.3
Experimental Experimental Experimental
x1 x2 T (K)
0 1 460.95
0.0748 0.9252 436
0.1307 0.8693 423
0.3107 0.6893 395
0.4286 0.5714 383
0.5197 0.4803 376
0.6433 0.3567 369
0.844 0.156 360
0.9253 0.0747 357
1 0 355.05
With the fitted parameters, the experimental and
calculated values are undistinguishable in the
phase diagram.
390
410
430
450
470
T
e
m
p
e
r
a
t
u
r
e

(
K
)

350
370
0 0.2 0.4
x1
Calculation of activity coefficients and excess properties using the NRTL model
Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
Parameters for methanol(1)+water(2)
These 2 columns were calculated These two columns were calculated These 4 columns were calculated with array function nrtlxs.
with array function nrtl. with spreadsheet formulas.
lngamma(2) gamma(1) gamma(2) ge/(RT) he/(RT)
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
Parameter fitting in the NRTL model from isothermal vapor-liquid equilibrium data using Excel Solver
Modified version of problem 12.1: Smith, van Ness, and Abbott, Introduction to Chemical Engineering Thermodynamics, 6th edition, Mc-Graw-Hill, 2001 (reference to the data points available there).
Fit the binary interaction parameters of the NRTL model using experimental vapor-liquid equilibrium data minimizing the summation of the squared difference between experimental and calculated pressures.
0.2 0.3 0.4 0.5 0.6 0.7 0.8
Mole fraction of methanol
P1sat 84.562
P2sat 19.953
The first five columns are experimental data for the mixture. These 2 columns were calculated These final columns were calculated with spreadsheet formulas.
with array function nrtl.
y2exp Pexp(kPa) lngamma1 lngamma2 gamma1
1 19.953 #NAME? #NAME? #NAME?
0.4286 39.223 #NAME? #NAME? #NAME?
0.3732 42.984 #NAME? #NAME? #NAME?
0.3057 48.852 #NAME? #NAME? #NAME?
0.2655 52.784 #NAME? #NAME? #NAME?
0.2258 56.652 #NAME? #NAME? #NAME?
0.1915 60.614 #NAME? #NAME? #NAME?
0.1617 63.998 #NAME? #NAME? #NAME?
0.1267 67.924 #NAME? #NAME? #NAME?
0.1078 70.229 #NAME? #NAME? #NAME?
0.0859 72.832 #NAME? #NAME? #NAME?
0 84.562 #NAME? #NAME? #NAME?
Observe the difference between experimental and
calculated values before and after parameter fitting.
Parameter fitting in the NRTL model from isobaric vapor-liquid equilibrium data using Excel Solver
Fit the binary interaction parameters of the NRTL model using experimental vapor-liquid equilibrium data minimizing the summation of the squared difference between experimental and calculated temperatures.
Radhamma, M. , Cheng-Ting Hsieh, P. Venkatesu, M. V. Prabhakara Rao, Ming-Jer Lee, and Ho-mu Lin
Isobaric VaporLiquid Equilibrium for Dimethylsulfoxide with Chloroethanes and Chloroethenes
0.6 0.8 1
Mole fraction of methanol
Experimental
Calculated
T in Kelvin; saturation pressure in kPa
1,2-DCE: 1,2-dichloroethane
DMSO: dimethylsulfoxide
(using R=1 is equivalent to fitting the interaction parameters/R, with unit in Kelvin)
Calculated Calculated Calculated Calculated Calculated
T (K) Psat1 (kPa) Psat2 (kPa) ln (gamma1) ln (gamma2)
461.85 1182.242 95.300 #NAME? #NAME?
436.42 732.562 46.897 #NAME? #NAME?
422.66 551.870 30.644 #NAME? #NAME?
394.60 290.378 11.572 #NAME? #NAME?
383.23 217.315 7.441 #NAME? #NAME?
376.44 181.069 5.634 #NAME? #NAME?
369.06 147.179 4.108 #NAME? #NAME?
359.99 112.614 2.733 #NAME? #NAME?
357.04 102.850 2.381 #NAME? #NAME?
354.60 95.300 2.120 #NAME? #NAME?
With the fitted parameters, the experimental and
calculated values are undistinguishable in the
phase diagram.
Experimental
Calculated
0.6 0.8 1
x1
These 4 columns were calculated with array function nrtlxs.
se/R cpe/R
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
Modified version of problem 12.1: Smith, van Ness, and Abbott, Introduction to Chemical Engineering Thermodynamics, 6th edition, Mc-Graw-Hill, 2001 (reference to the data points available there).
Fit the binary interaction parameters of the NRTL model using experimental vapor-liquid equilibrium data minimizing the summation of the squared difference between experimental and calculated pressures.
0.9 1
ge/(RT)
he/(RT)
se/R
These final columns were calculated with spreadsheet formulas.
gamma2 Pcalc(kPa) deltaP deltaP^2 y1calc
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
Objective function: Sum(deltaP^2) #NAME?
Hint: use Solver to minimize the objective function cell
changing the two cells that correspond to the binary
interaction parameters of the NRTL model.
Observe the difference between experimental and
calculated values before and after parameter fitting.
Fit the binary interaction parameters of the NRTL model using experimental vapor-liquid equilibrium data minimizing the summation of the squared difference between experimental and calculated temperatures.
Calculated Calculated Calculated
gamma1 gamma2 P (kPa) delta T (delta T)^2
#NAME? #NAME? #NAME? 0.8972 0.80493
#NAME? #NAME? #NAME? 0.4234 0.17928
#NAME? #NAME? #NAME? -0.3436 0.11803
#NAME? #NAME? #NAME? -0.3958 0.15663
#NAME? #NAME? #NAME? 0.2320 0.05380
#NAME? #NAME? #NAME? 0.4422 0.19556
#NAME? #NAME? #NAME? 0.0556 0.00309
#NAME? #NAME? #NAME? -0.0079 0.00006
#NAME? #NAME? #NAME? 0.0370 0.00137
#NAME? #NAME? #NAME? -0.4539 0.20601
Sum((delta^2)) 1.71878
Use Solver to minimize this cell by changing the blue cells
In the minimization,impose the constraint that all the deltaP
cells (grey cells) should be equal to zero.
With the fitted parameters, the experimental and
calculated values are undistinguishable in the
y2calc
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
Hint: use Solver to minimize the objective function cell
delta P
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
#NAME?
Use Solver to minimize this cell by changing the blue cells
In the minimization,impose the constraint that all the deltaP
cells (grey cells) should be equal to zero.
Calculation of activity coefficients and excess properties using the UNIQUAC model
Reference:
Reid, R.C., J.M. Prausnitz, and B.E. Poling
The Properties of Gases and Liquids
4th ed., McGraw-Hill, New York, 1987.
Color convention: Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
Liquid-liquid equilibrium of the ternary mixture acetonitrile(1)+benzene(2)+n-heptane(3)
R T(K)
1 318.49
r 1.87 3.19 5.17
q 1.72 2.4 4.4
Binary interactions 0 60.28 23.71
89.57 0 -135.9
545.8 245.4 0
x1 x2 x3 lngama(1)
0.1311 0.033 0.8359 #NAME?
0.911871731 0.019742398 0.068385871 #NAME?
Parameter fitting in the UNIQUAC model from vapor-liquid equilibrium data using Excel Solver
Modified version of problem 12.1: Smith, van Ness, and Abbott, Introduction to Chemical Engineering Thermodynamics, 6th edition, Mc-Graw-Hill, 2001 (reference to the data points available there).
Objective:
Fit the binary interaction parameters of the UNIQUAC model using experimental vapor-liquid equilibrium data minimizing the summation of the squared difference between experimental and calculated pressures.
methanol(1)+water(2)
R T(K) P1sat
1 333.15 P2sat
r 1.4311 0.92
q 1.432 1.4
Binary interactions 0 -213.6961399 It is common to report UNIQUAC binary interaction parameters as a12/R, a21/R, etc in Kelvin.
358.5500894 0 In this case, use R=1 in the spreadsheet; otherwise use units compatible with the aij values.
The first five columns are experimental data for the mixture.
x1exp x2exp y1exp y2exp
0 1 0 1
0.1686 0.8314 0.5714 0.4286
0.2167 0.7833 0.6268 0.3732
0.3039 0.6961 0.6943 0.3057
0.3681 0.6319 0.7345 0.2655
0.4461 0.5539 0.7742 0.2258
0.5282 0.4718 0.8085 0.1915
0.6044 0.3956 0.8383 0.1617
0.6804 0.3196 0.8733 0.1267
0.7255 0.2745 0.8922 0.1078
0.7776 0.2224 0.9141 0.0859
1 0 1 0
Isothermal flash calculation by direct minimization of the system's Gibbs free energy
A 10 mol/s stream of a mixture of methanol(1)+water(2), with mole fractions of 0.67 and 0.33, respectively,
is fed to a continuous separation vessel (flash) that operates at 333.15 K and 60 kPa.
Determine the flowrates and compositions in the liquid and vapor output streams from the separation vessel. Assume:
(1) ideal vapor phase behavior;
(2) activity coefficient given by the UNIQUAC model with the parameters provided;
(3) Poynting factors and saturated liquid fugacity corrections are negligible.
methanol(1)+water(2)
R T(K) P1sat (kPa)
1 333.15 P2sat (kPa)
r 1.4311 0.92 P (kPa)
q 1.432 1.4
Binary interactions 0 -213.6961399 It is common to report UNIQUAC binary interaction parameters as a12/R, a21/R, etc in Kelvin.
358.5500894 0 In this case, use R=1 in the spreadsheet; otherwise use units compatible with the aij values.
Spreadsheet Spreadsheet
formula formula
Methanol Water Total Mole fraction (1)
Feed flow (mol/s) 6.7 3.3 10 0.67
Liquid out (mol/s) 2.385503825 2.243365303 4.628869128 0.515353482
Vapor out (mol/s) 4.314496175 1.056634697 5.371130872 0.803275191
Hints:
Liquid out flow to be calculated using Solver.
Vapor out is the feed flow minus the liquid out flow.
Isothermal mixing of two liquid streams
Comment: since all streams are at the same temperature, the pure component heat capacities cancel in the energy balance (try to prove that) and are not necessary.
methanol(1)+water(2)
R T(K)
1 333.15
r 1.4311 0.92
q 1.432 1.4
Binary interactions 0 -213.6961399 It is common to report UNIQUAC binary interaction parameters as a12/R, a21/R, etc in Kelvin.
358.5500894 0 In this case, use R=1 in the spreadsheet; otherwise use units compatible with the aij values.
These 4 columns were calculated with array function uniquacxs.
x1 x2 Ge/(RT)
stream I 0.2 0.8 #NAME?
stream II 0.6 0.4 #NAME?
stream III 0.4 0.6 #NAME?
Heat load (J /s) #NAME?
Adiabatic mixing of two liquid streams
Two methanol(1)+water(2) streams, I and II, each with a flowrate of 1 mol/s and temperature of 333.15
K, are continuously mixed. In stream I, the methanol mole fraction is 0.2 and, in stream II, it is equal to
0.6. The output stream from the mixer, stream III, is also at 333.15 K. Determine the heat load in the
mixer.
Solution:
The global and component mass balances readily give that the flowrate of stream III is equal to 2 mol/s
and its methanol mole fraction is 0.4. Excess properties with UNIQUAC are calculated using the
spreadsheet functions.
Two methanol(1)+water(2) streams, I and II, each with a flowrate of 1 mol/s and temperature of 333.15
K, are continuously mixed in an adiabatic mixer. In stream I, the methanol mole fraction is 0.2 and, in
stream II, it is equal to 0.6. Determine the temperature output stream from the mixer, stream III.
Data: heat capacities for liquid methanol and water are equal to 79.5 and 75 J/(mol.K) , respectively.
Solution:
The global and component mass balances readily give that the flowrate of stream III is equal to 2 mol/s
and its methanol mole fraction is 0.4. Excess properties with UNIQUAC are calculated using the
spreadsheet functions. The energy balance is solved iteratively to find out the final temperature.
methanol(1)+water(2)
R T(K)
1 333.15
r 1.4311 0.92
q 1.432 1.4
Binary interactions 0 -213.6961399 It is common to report UNIQUAC binary interaction parameters as a12/R, a21/R, etc in Kelvin.
358.5500894 0 In this case, use R=1 in the spreadsheet; otherwise use units compatible with the aij values.
These 4 columns were calculated with array function uniquacxs.
x1 x2 ge/(RT)
stream I 0.2 0.8 #NAME?
stream II 0.6 0.4 #NAME?
stream III 0.4 0.6 #NAME?
Reference T (K) 333.15
H(I) (J/s) #NAME?
H(II) (J/s) #NAME?
(H(I)+H(II)) (J/s) #NAME?
Temperature (III) (K) 330
H(III) (J/s) #NAME?
(H(III)-(H(I)+H(II))) (J/s) #NAME? Use Solver to zero this cell, by
changing the temperature of stream III.
Liquid-liquid equilibrium in the system sulfolane(1) + benzene (2) + n-heptane (3)
Original reference
Letcher, T.M., G.G. Redhi, S.E. Radloff, U. Domanska
Liquid-Liquid Equilibria of the Ternary Mixtures with Sulfolane at 303.15 K
J. Chem. Eng. Data 1996, 41, 634-638
sulfolane (1) benzene (2) n-heptane (3)
Molar volume (cm3/mol) 95.26 89.4 147.4
l (bulk factor) 1 1 0
Two methanol(1)+water(2) streams, I and II, each with a flowrate of 1 mol/s and temperature of 333.15
K, are continuously mixed in an adiabatic mixer. In stream I, the methanol mole fraction is 0.2 and, in
stream II, it is equal to 0.6. Determine the temperature output stream from the mixer, stream III.
Data: heat capacities for liquid methanol and water are equal to 79.5 and 75 J/(mol.K) , respectively.
Solution:
The global and component mass balances readily give that the flowrate of stream III is equal to 2 mol/s
and its methanol mole fraction is 0.4. Excess properties with UNIQUAC are calculated using the
spreadsheet functions. The energy balance is solved iteratively to find out the final temperature.
Z (coordination number) 10
R (J/(mol.K)) T(K)
8.314 303.15
sulfolane (1) benzene (2) n-heptane (3)
r 2.7893 2.6177 4.3160
q 2.2314 2.0942 3.6528
Binary interactions 0 1926.46 717.84
(J/mol) 688.69 0 -277.39
12884.36 1926.77 0
Experimental Experimental
n-heptane rich phase Sulfolane rich phase
x1h x2h x3h x1s x2s
0.008 0.118 0.874 0.928 0.054
0.011 0.295 0.694 0.85 0.13
0.021 0.485 0.494 0.803 0.177
0.071 0.599 0.33 0.752 0.228
0.155 0.624 0.221 0.707 0.272
0.341 0.562 0.097 0.571 0.397
Data reorganization to plot tie-lines
x1 x2
0.008 0.118
0.928 0.054
0.011 0.295
0.85 0.13
0.021 0.485
0.803 0.177
0.071 0.599
0.752 0.228
0.155 0.624
0.707 0.272
0.341 0.562
0.571 0.397
0.8
0.9
1
Letcher et al., 1996
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0
B
e
n
z
e
n
e

Calculation of activity coefficients and excess properties using the UNIQUAC model
It is common to report UNIQUAC binary interaction parameters as a12/R, a21/R, etc in Kelvin.
In this case, use R=1 in the spreadsheet; otherwise use units compatible with the aij values.
lngama(2) lngama(3) gama(1) gama(2) gama(3)
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
Parameter fitting in the UNIQUAC model from vapor-liquid equilibrium data using Excel Solver
Modified version of problem 12.1: Smith, van Ness, and Abbott, Introduction to Chemical Engineering Thermodynamics, 6th edition, Mc-Graw-Hill, 2001 (reference to the data points available there).
Fit the binary interaction parameters of the UNIQUAC model using experimental vapor-liquid equilibrium data minimizing the summation of the squared difference between experimental and calculated pressures.
84.562
19.953
It is common to report UNIQUAC binary interaction parameters as a12/R, a21/R, etc in Kelvin.
In this case, use R=1 in the spreadsheet; otherwise use units compatible with the aij values.
These 2 columns were calculated These final columns were calculated with spreadsheet formulas.
with array function uniquac.
Pexp(kPa) lngamma1 lngamma2 gamma1 gamma2
19.953 #NAME? #NAME? #NAME? #NAME?
39.223 #NAME? #NAME? #NAME? #NAME?
42.984 #NAME? #NAME? #NAME? #NAME?
48.852 #NAME? #NAME? #NAME? #NAME?
52.784 #NAME? #NAME? #NAME? #NAME?
56.652 #NAME? #NAME? #NAME? #NAME?
60.614 #NAME? #NAME? #NAME? #NAME?
63.998 #NAME? #NAME? #NAME? #NAME?
67.924 #NAME? #NAME? #NAME? #NAME?
70.229 #NAME? #NAME? #NAME? #NAME?
72.832 #NAME? #NAME? #NAME? #NAME?
84.562 #NAME? #NAME? #NAME? #NAME?
A 10 mol/s stream of a mixture of methanol(1)+water(2), with mole fractions of 0.67 and 0.33, respectively,
Determine the flowrates and compositions in the liquid and vapor output streams from the separation vessel. Assume:
84.562
19.953
60
It is common to report UNIQUAC binary interaction parameters as a12/R, a21/R, etc in Kelvin.
In this case, use R=1 in the spreadsheet; otherwise use units compatible with the aij values.
Spreadsheet These 2 columns were calculated Spreadsheet
formula with array function uniquac. formula
Mole fraction (2) lngamma(1) lngamma(2) G/(RT)
0.33
0.484646518 #NAME? #NAME? #NAME?
0.196724809 19.32810133
Liquid+vapor #NAME? Use Solver to minimize the total Gibbs free energy/(RT).
The liquid flowrates of methanol and water are the independent
variables in the solution procedure implemented here.
Comment: since all streams are at the same temperature, the pure component heat capacities cancel in the energy balance (try to prove that) and are not necessary.
It is common to report UNIQUAC binary interaction parameters as a12/R, a21/R, etc in Kelvin.
In this case, use R=1 in the spreadsheet; otherwise use units compatible with the aij values.
These 4 columns were calculated with array function uniquacxs. Spreadsheet
formula
He/(RT) Se/R Cpe/R He(J /mol)
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
Two methanol(1)+water(2) streams, I and II, each with a flowrate of 1 mol/s and temperature of 333.15
K, are continuously mixed. In stream I, the methanol mole fraction is 0.2 and, in stream II, it is equal to
0.6. The output stream from the mixer, stream III, is also at 333.15 K. Determine the heat load in the
mixer.
Solution:
The global and component mass balances readily give that the flowrate of stream III is equal to 2 mol/s
and its methanol mole fraction is 0.4. Excess properties with UNIQUAC are calculated using the
spreadsheet functions.
Two methanol(1)+water(2) streams, I and II, each with a flowrate of 1 mol/s and temperature of 333.15
K, are continuously mixed in an adiabatic mixer. In stream I, the methanol mole fraction is 0.2 and, in
stream II, it is equal to 0.6. Determine the temperature output stream from the mixer, stream III.
Data: heat capacities for liquid methanol and water are equal to 79.5 and 75 J/(mol.K) , respectively.
Solution:
The global and component mass balances readily give that the flowrate of stream III is equal to 2 mol/s
and its methanol mole fraction is 0.4. Excess properties with UNIQUAC are calculated using the
spreadsheet functions. The energy balance is solved iteratively to find out the final temperature.
It is common to report UNIQUAC binary interaction parameters as a12/R, a21/R, etc in Kelvin.
In this case, use R=1 in the spreadsheet; otherwise use units compatible with the aij values.
These 4 columns were calculated with array function uniquacxs. Spreadsheet
formula
he/(RT) se/R cpe/R he(J /mol)
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
Two methanol(1)+water(2) streams, I and II, each with a flowrate of 1 mol/s and temperature of 333.15
K, are continuously mixed in an adiabatic mixer. In stream I, the methanol mole fraction is 0.2 and, in
stream II, it is equal to 0.6. Determine the temperature output stream from the mixer, stream III.
Data: heat capacities for liquid methanol and water are equal to 79.5 and 75 J/(mol.K) , respectively.
Solution:
The global and component mass balances readily give that the flowrate of stream III is equal to 2 mol/s
and its methanol mole fraction is 0.4. Excess properties with UNIQUAC are calculated using the
spreadsheet functions. The energy balance is solved iteratively to find out the final temperature.
r and q were computed from the molar volume and bulk factor
These values are used as feed flows in a flash-like calculation
Calculated Calculated: mole numbers in
Average mole fractions multiplied by 100 n-heptane rich phase
x3s n1 n2 n3 n1h
0.018 46.8 8.6 44.6 0.0566325
0.02 43.05 21.25 35.7 0.473879263
0.02 41.2 33.1 25.7 1.83048481
0.02 41.15 41.35 17.5 4.825011944
0.021 43.1 44.8 12.1 8.394188008
0.032 45.6 47.95 6.45 17.82537868
0.2 0.4 0.6 0.8 1
Sulfolane
Experimental n-heptane rich
phase
Experimental sulfolane rich phase
Calculated n-heptane rich
phase+UNIQUAC
Calculated sulfolane rich phase
Experimental tie-lines
Calculated tie-lines
xgama(1) xgama(2) xgama(3)
#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
These final columns were calculated with spreadsheet formulas.
Pcalc(kPa) deltaP deltaP^2 y1calc y2calc
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
Objective function: Sum(deltaP^2) #NAME?
Hint: use Solver to minimize the objective function cell
changing the two cells that correspond to the binary
interaction parameters of the UNIQUAC model.
Use Solver to minimize the total Gibbs free energy/(RT).
The liquid flowrates of methanol and water are the independent
variables in the solution procedure implemented here.
Calculated: mole numbers in Calculated: mole numbers in
n-heptane rich phase sulfolane rich phase
n2h n3h n1s n2s n3s
5.873557704 43.92332289 46.7433675 2.726442296 0.676677113
14.63953811 34.83142008 42.57612074 6.610461894 0.86857992
23.32383812 24.6370241 39.36951519 9.77616188 1.062975904
30.42572015 16.38368758 36.32498806 10.92427985 1.116312422
33.05607837 10.95627078 34.70581199 11.74392163 1.143729223
35.26847407 5.396578707 27.77462132 12.68152593 1.053421293
Calculated: mole fractions in Calculated: mole fractions in
n-heptane rich phase sulfolane rich phase
x1h x2h x3h x1s x2s x3s
0.00114 0.11782 0.88105 0.93214 0.05437 0.01349
0.00949 0.29311 0.69740 0.85058 0.13206 0.01735
0.03676 0.46843 0.49481 0.78412 0.19471 0.02117
0.09345 0.58925 0.31730 0.75105 0.22587 0.02308
0.16017 0.63076 0.20906 0.72921 0.24675 0.02403
0.30476 0.60298 0.09226 0.66911 0.30551 0.02538
Data reorganization to plot tie-lines
x1 x2
0.00114 0.11782
0.93214 0.05437
0.00949 0.29311
0.85058 0.13206
0.03676 0.46843
0.78412 0.19471
0.09345 0.58925
0.75105 0.22587
0.16017 0.63076
0.72921 0.24675
0.30476 0.60298
0.66911 0.30551
Calculated: ln(gamma) in Calculated: ln(gamma) in Calculated: n(i)*ln(x(i)*gamma(i)) in
n-heptane rich phase sulfolane rich phase n-heptane rich phase
1 2 3 1 2 3 1
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
Calculated: n(i)*ln(x(i)*gamma(i)) in Calculated: n(i)*ln(x(i)*gamma(i)) in Calculated: deltaG
n-heptane rich phase sulfolane rich phase Sum (n*ln(x*gamma) for all
2 3 1 2 3 components in all phases
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
Use Solver to minimize this cell in each row by changing the blue cells of the same row.
Calculation of activity coefficients and excess properties using the UNIFAC model
Reference:
Reid, R.C., J.M. Prausnitz, and B.E. Poling
The Properties of Gases and Liquids
4th ed., McGraw-Hill, New York, 1987.
Color convention: Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
acetone(1)+n-pentane(2)
Example taken from Reid, R.C., J.M. Prausnitz and B. Poling, The Properties of Gases and Liquids, 4th edition, McGraw-Hill, pages 322-332.
CH3 CH2 CH3CO
r 0.9011 0.6744 1.6724
q 0.848 0.54 1.488
CH3 0 0 476.4
CH2 0 0 476.4
CH3CO 26.76 26.76 0
acetone 1 0 1 Group description of acetone: 1 CH3 and 1 CH3CO.
n-pentane 2 3 0 Group description of n-pentane: 2 CH3 and 3 CH2.
R 1 The unit of R should be compatible with the unit of the UNIFAC binary interaction parameters. These are normally given in Kelvin. In this case, use R=1, as done here.
T (K) 307
These 2 columns were calculated These two columns were calculated
with array function unifac. with spreadsheet formulas.
x1 x2 lngama(1) lngama(2) gama(1)
0.047 0.953 #NAME? #NAME? #NAME?
diethylamine(1)+n-heptane(2)
Example taken from Smith, J.M., H.C. Van Ness, and M.M. Abbott, Introduction to Chemical Engineering Thermodynamics, 6th edition, McGraw-Hill, pages 767-769.
CH3 CH2 CH2NH
r 0.9011 0.6744 1.207
q 0.848 0.54 0.936
CH3 0 0 255.7
CH2 0 0 255.7
CH2NH 65.33 65.33 0
diethylamine 2 1 1 Group description of diethylamine: 2 CH3, 1 CH2, and 1 CH2NH
n-heptane 2 5 0 Group description of n-heptane: 2 CH3 and 5 CH2.
R 1 The unit of R should be compatible with the unit of the UNIFAC binary interaction parameters. These are normally given in Kelvin. In this case, use R=1, as done here.
T (K) 308.15
These 2 columns were calculated These two columns were calculated
with array function unifac. with spreadsheet formulas.
x1 x2 lngama(1) lngama(2) gama(1)
0.4 0.6 #NAME? #NAME? #NAME?
Calculation of activity coefficients and excess properties using the UNIFAC model
Example taken from Reid, R.C., J.M. Prausnitz and B. Poling, The Properties of Gases and Liquids, 4th edition, McGraw-Hill, pages 322-332.
Group description of acetone: 1 CH3 and 1 CH3CO.
Group description of n-pentane: 2 CH3 and 3 CH2.
The unit of R should be compatible with the unit of the UNIFAC binary interaction parameters. These are normally given in Kelvin. In this case, use R=1, as done here.
These two columns were calculated These 4 columns were calculated with array function unifacxs.
with spreadsheet formulas.
gama(2) gert hert ser cper
#NAME? #NAME? #NAME? #NAME? #NAME?
There is a small discrepancy with respect to the values reported in the Reid et al., possibly caused by round-offs.
Example taken from Smith, J.M., H.C. Van Ness, and M.M. Abbott, Introduction to Chemical Engineering Thermodynamics, 6th edition, McGraw-Hill, pages 767-769.
Group description of diethylamine: 2 CH3, 1 CH2, and 1 CH2NH
Group description of n-heptane: 2 CH3 and 5 CH2.
The unit of R should be compatible with the unit of the UNIFAC binary interaction parameters. These are normally given in Kelvin. In this case, use R=1, as done here.
These two columns were calculated These 4 columns were calculated with array function unifacxs.
with spreadsheet formulas.
gama(2) gert hert ser cper
#NAME? #NAME? #NAME? #NAME? #NAME?
There is perfect agreement with the activity coefficient values reported by Smith et al.
The unit of R should be compatible with the unit of the UNIFAC binary interaction parameters. These are normally given in Kelvin. In this case, use R=1, as done here.
There is a small discrepancy with respect to the values reported in the Reid et al., possibly caused by round-offs.
The unit of R should be compatible with the unit of the UNIFAC binary interaction parameters. These are normally given in Kelvin. In this case, use R=1, as done here.
Calculation of activity coefficients and excess properties using the Modified UNIFAC model (Dortmund version)
References:
Weidlich, U. and J. Gmehling
A Modified UNIFAC Model. 1. Prediction of VLE, hE, and gamma at infinite dilution
Ind. Eng. Chem. Res. 1987, 26, 1372-1381.
Jakob, A., H. Grensemann, J. Lohmann, J. Gmehling
Further Development of Modified UNIFAC (Dortmund): Revision and Extension 5
Ind. Eng. Chem. Res. 2006, 45, 7924-7933
Color convention: Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
n-pentane(1)+ benzene(2)
CH3 CH2 ACH
r 0.6325 0.6325 0.3763
q 1.0608 0.7081 0.4321
CH3 0 0 114.2
a CH2 0 0 114.2
ACH 16.07 16.07 0
CH3 0 0 0.0933
b CH2 0 0 0.0933
ACH -0.2998 -0.2998 0
CH3 0 0 0
c CH2 0 0 0
ACH 0 0 0
n-pentane 2 3 0 Group description of n-pentane: 2 CH3 and 3 CH2.
benzene 0 0 6 Group description of benzene: 6 ACH.
R 1 The unit of R should be compatible with the unit of the Modified UNIFAC binary interaction parameters. These are normally given in Kelvin. In this case, use R=1, as done here.
T (K) 298.15
These 4 columns were calculated with Spreadsheet
array function modunifacxs. formula
x1 x2 gert hert ser cper he(J /mol)
0 1 #NAME? #NAME? #NAME? #NAME? #NAME?
0.02 0.98 #NAME? #NAME? #NAME? #NAME? #NAME?
0.04 0.96 #NAME? #NAME? #NAME? #NAME? #NAME?
0.06 0.94 #NAME? #NAME? #NAME? #NAME? #NAME?
0.08 0.92 #NAME? #NAME? #NAME? #NAME? #NAME?
0.1 0.9 #NAME? #NAME? #NAME? #NAME? #NAME?
0.12 0.88 #NAME? #NAME? #NAME? #NAME? #NAME?
0.14 0.86 #NAME? #NAME? #NAME? #NAME? #NAME?
0.16 0.84 #NAME? #NAME? #NAME? #NAME? #NAME?
0.18 0.82 #NAME? #NAME? #NAME? #NAME? #NAME?
0.2 0.8 #NAME? #NAME? #NAME? #NAME? #NAME?
0.22 0.78 #NAME? #NAME? #NAME? #NAME? #NAME?
0.24 0.76 #NAME? #NAME? #NAME? #NAME? #NAME?
0.26 0.74 #NAME? #NAME? #NAME? #NAME? #NAME?
0.28 0.72 #NAME? #NAME? #NAME? #NAME? #NAME?
0.3 0.7 #NAME? #NAME? #NAME? #NAME? #NAME?
0.32 0.68 #NAME? #NAME? #NAME? #NAME? #NAME?
0.34 0.66 #NAME? #NAME? #NAME? #NAME? #NAME?
0.36 0.64 #NAME? #NAME? #NAME? #NAME? #NAME?
0.38 0.62 #NAME? #NAME? #NAME? #NAME? #NAME?
0.4 0.6 #NAME? #NAME? #NAME? #NAME? #NAME?
0.42 0.58 #NAME? #NAME? #NAME? #NAME? #NAME?
0.44 0.56 #NAME? #NAME? #NAME? #NAME? #NAME?
0.46 0.54 #NAME? #NAME? #NAME? #NAME? #NAME?
0.48 0.52 #NAME? #NAME? #NAME? #NAME? #NAME?
0.5 0.5 #NAME? #NAME? #NAME? #NAME? #NAME?
0.52 0.48 #NAME? #NAME? #NAME? #NAME? #NAME?
0.54 0.46 #NAME? #NAME? #NAME? #NAME? #NAME?
0.56 0.44 #NAME? #NAME? #NAME? #NAME? #NAME?
0.58 0.42 #NAME? #NAME? #NAME? #NAME? #NAME?
0.6 0.4 #NAME? #NAME? #NAME? #NAME? #NAME?
0.62 0.38 #NAME? #NAME? #NAME? #NAME? #NAME?
0.64 0.36 #NAME? #NAME? #NAME? #NAME? #NAME?
0.66 0.34 #NAME? #NAME? #NAME? #NAME? #NAME?
0.68 0.32 #NAME? #NAME? #NAME? #NAME? #NAME?
0.7 0.3 #NAME? #NAME? #NAME? #NAME? #NAME?
0.72 0.28 #NAME? #NAME? #NAME? #NAME? #NAME?
0.74 0.26 #NAME? #NAME? #NAME? #NAME? #NAME?
0.76 0.24 #NAME? #NAME? #NAME? #NAME? #NAME?
0.78 0.22 #NAME? #NAME? #NAME? #NAME? #NAME?
0.8 0.2 #NAME? #NAME? #NAME? #NAME? #NAME?
0.82 0.18 #NAME? #NAME? #NAME? #NAME? #NAME?
0.84 0.16 #NAME? #NAME? #NAME? #NAME? #NAME?
0.86 0.14 #NAME? #NAME? #NAME? #NAME? #NAME?
0.88 0.12 #NAME? #NAME? #NAME? #NAME? #NAME?
0.9 0.1 #NAME? #NAME? #NAME? #NAME? #NAME?
0.92 0.08 #NAME? #NAME? #NAME? #NAME? #NAME?
0.94 0.06 #NAME? #NAME? #NAME? #NAME? #NAME?
0.96 0.04 #NAME? #NAME? #NAME? #NAME? #NAME?
0.98 0.02 #NAME? #NAME? #NAME? #NAME? #NAME?
1 0 #NAME? #NAME? #NAME? #NAME? #NAME?
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1
0 0.2 0.4 0.6 0.8 1
E
x
c
e
s
s

e
n
t
h
a
l
p
y

(
J
/
m
o
l
)

0
0 0.2 0.4 0.6 0.8 1
Mole fraction of n-pentane
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8
N
a
t
u
r
a
l

l
o
g
a
r
i
t
h
m

o
f

a
c
t
i
v
i
t
y

c
o
e
f
f
i
c
i
e
n
t

Mole fraction of n-pentane
n-pentane
benzene
Calculation of activity coefficients and excess properties using the Modified UNIFAC model (Dortmund version)
Group description of n-pentane: 2 CH3 and 3 CH2.
Group description of benzene: 6 ACH.
The unit of R should be compatible with the unit of the Modified UNIFAC binary interaction parameters. These are normally given in Kelvin. In this case, use R=1, as done here.
These 2 columns were calculated
with array function modunifac.
lngamma1 lngamma2
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
0.9 1
The unit of R should be compatible with the unit of the Modified UNIFAC binary interaction parameters. These are normally given in Kelvin. In this case, use R=1, as done here.
Physical properties from the van der Waals equation of state
Reference:
Reid, R.C., J.M. Prausnitz, and B.E. Poling
The Properties of Gases and Liquids
4th ed., McGraw-Hill, New York, 1987.
Color convention: Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
Normal boiling temperature of n-hexane (i.e., at a pressure of 1 atm = 1.0132 bar)
R 83.14
T(K) 300 Compute using Solver
n-hexane
Tc(K) 507.5
Pc(bar) 30.1
kij 0
Computed with Computed with
function function
vdwlnphil vdwlnphiv
x Pespec lnphiL lnphiV
1 1.0132 #NAME? #NAME?
Example of sound speed calculation
Use SI units throught the calculation
Nitrogen
Tc(K) 126.2
Pc(Pa) 3.39E+06
kij 0
Temperature (K) 300
Molar mass (g/mol) 28.013
Molar mass (kg/mol) 0.028013
Ideal gas cp coefficients
R (SI) 8.314
Spreadsheet Spreadsheet
formula formula
x Pespec (bar) Pespec(Pa) cpig (J /(mol.K))
1 1.0132 101320 2.95E+01
1 1.5132 151320 2.95E+01
1 2.0132 201320 2.95E+01
1 2.5132 251320 2.95E+01
1 3.0132 301320 2.95E+01
1 3.5132 351320 2.95E+01
1 4.0132 401320 2.95E+01
1 4.5132 451320 2.95E+01
1 5.0132 501320 2.95E+01
1 5.5132 551320 2.95E+01
1 6.0132 601320 2.95E+01
1 6.5132 651320 2.95E+01
1 7.0132 701320 2.95E+01
1 7.5132 751320 2.95E+01
1 8.0132 801320 2.95E+01
1 8.5132 851320 2.95E+01
1 9.0132 901320 2.95E+01
1 9.5132 951320 2.95E+01
1 10.0132 1001320 2.95E+01
1 10.5132 1051320 2.95E+01
1 11.0132 1101320 2.95E+01
1 11.5132 1151320 2.95E+01
1 12.0132 1201320 2.95E+01
1 12.5132 1251320 2.95E+01
1 13.0132 1301320 2.95E+01
1 13.5132 1351320 2.95E+01
1 14.0132 1401320 2.95E+01
1 14.5132 1451320 2.95E+01
1 15.0132 1501320 2.95E+01
1 15.5132 1551320 2.95E+01
1 16.0132 1601320 2.95E+01
1 16.5132 1651320 2.95E+01
1 17.0132 1701320 2.95E+01
1 17.5132 1751320 2.95E+01
1 18.0132 1801320 2.95E+01
1 18.5132 1851320 2.95E+01
1 19.0132 1901320 2.95E+01
1 19.5132 1951320 2.95E+01
1 20.0132 2001320 2.95E+01
1 20.5132 2051320 2.95E+01
1 21.0132 2101320 2.95E+01
1 21.5132 2151320 2.95E+01
1 22.0132 2201320 2.95E+01
1 22.5132 2251320 2.95E+01
1 23.0132 2301320 2.95E+01
1 23.5132 2351320 2.95E+01
1 24.0132 2401320 2.95E+01
1 24.5132 2451320 2.95E+01
1 25.0132 2501320 2.95E+01
1 25.5132 2551320 2.95E+01
Normal boiling temperature of n-hexane (i.e., at a pressure of 1 atm = 1.0132 bar)
Computed with
spreadsheet
function.
deltalnphi
#NAME? Use Solver to zero this cell by changing T.
31.15 -1.36E-02 2.68E-05 -1.17E-09
These 4 columns were calculated with array function svsoundspeedv. These columns were calculated using spreadsheet formulas
rho (mol/m3) dpdrho (Pa/(mol/m3)) cprr (K) dpdt (Pa/K) cpresidual (J /(mol.K))
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
These columns were calculated using spreadsheet formulas
cp (J /(mol.K)) cv (J /(mol.K)) gama=cp/cv sound speed (m/s)
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
Physical properties from the Redlich-Kwong equation of state
Reference:
Reid, R.C., J.M. Prausnitz, and B.E. Poling
The Properties of Gases and Liquids
4th ed., McGraw-Hill, New York, 1987.
Color convention: Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
Normal boiling temperature of n-hexane (i.e., at a pressure of 1 atm = 1.0132 bar)
R 83.14
T(K) 300 Compute using Solver
n-hexane
Tc(K) 507.5
Pc(bar) 30.1
kij 0
Computed withComputed with Computed with
function function spreadsheet
rklnphil rklnphiv function.
x Pespec lnphiL lnphiV deltalnphi
1 1.0132 #NAME? #NAME? #NAME?
Example of sound speed calculation
Example of sound speed calculation
Use SI units throught the calculation
Nitrogen
Tc(K) 126.2
Pc(Pa) 3.39E+06
kij 0
Temperature (K) 300
Molar mass (g/mol) 28.013
Molar mass (kg/mol) 0.028013
Ideal gas cp coefficients 31.15
R (SI) 8.314
Spreadsheet Spreadsheet These 4 columns were calculated with array function svsoundspeedv.
formula formula
x Pespec (bar) Pespec(Pa) cpig (J /(mol.K)) rho (mol/m3)
1 1.0132 101320 2.95E+01 #NAME?
1 1.5132 151320 2.95E+01 #NAME?
1 2.0132 201320 2.95E+01 #NAME?
1 2.5132 251320 2.95E+01 #NAME?
1 3.0132 301320 2.95E+01 #NAME?
1 3.5132 351320 2.95E+01 #NAME?
1 4.0132 401320 2.95E+01 #NAME?
1 4.5132 451320 2.95E+01 #NAME?
1 5.0132 501320 2.95E+01 #NAME?
1 5.5132 551320 2.95E+01 #NAME?
1 6.0132 601320 2.95E+01 #NAME?
1 6.5132 651320 2.95E+01 #NAME?
1 7.0132 701320 2.95E+01 #NAME?
1 7.5132 751320 2.95E+01 #NAME?
1 8.0132 801320 2.95E+01 #NAME?
1 8.5132 851320 2.95E+01 #NAME?
1 9.0132 901320 2.95E+01 #NAME?
1 9.5132 951320 2.95E+01 #NAME?
1 10.0132 1001320 2.95E+01 #NAME?
1 10.5132 1051320 2.95E+01 #NAME?
1 11.0132 1101320 2.95E+01 #NAME?
1 11.5132 1151320 2.95E+01 #NAME?
1 12.0132 1201320 2.95E+01 #NAME?
1 12.5132 1251320 2.95E+01 #NAME?
1 13.0132 1301320 2.95E+01 #NAME?
1 13.5132 1351320 2.95E+01 #NAME?
1 14.0132 1401320 2.95E+01 #NAME?
1 14.5132 1451320 2.95E+01 #NAME?
1 15.0132 1501320 2.95E+01 #NAME?
1 15.5132 1551320 2.95E+01 #NAME?
1 16.0132 1601320 2.95E+01 #NAME?
1 16.5132 1651320 2.95E+01 #NAME?
1 17.0132 1701320 2.95E+01 #NAME?
1 17.5132 1751320 2.95E+01 #NAME?
1 18.0132 1801320 2.95E+01 #NAME?
1 18.5132 1851320 2.95E+01 #NAME?
1 19.0132 1901320 2.95E+01 #NAME?
1 19.5132 1951320 2.95E+01 #NAME?
1 20.0132 2001320 2.95E+01 #NAME?
1 20.5132 2051320 2.95E+01 #NAME?
1 21.0132 2101320 2.95E+01 #NAME?
1 21.5132 2151320 2.95E+01 #NAME?
1 22.0132 2201320 2.95E+01 #NAME?
1 22.5132 2251320 2.95E+01 #NAME?
1 23.0132 2301320 2.95E+01 #NAME?
1 23.5132 2351320 2.95E+01 #NAME?
1 24.0132 2401320 2.95E+01 #NAME?
1 24.5132 2451320 2.95E+01 #NAME?
1 25.0132 2501320 2.95E+01 #NAME?
1 25.5132 2551320 2.95E+01 #NAME?
Use Solver to zero this cell by changing T.
-1.36E-02 2.68E-05 -1.17E-09
These 4 columns were calculated with array function svsoundspeedv. These columns were calculated using spreadsheet formulas
dpdrho (Pa/(mol/m3)) cprr (K) dpdt (Pa/K) cpresidual (J /(mol.K)) cp (J /(mol.K))
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
These columns were calculated using spreadsheet formulas
cv (J /(mol.K)) gama=cp/cv sound speed (m/s)
#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
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#NAME? #NAME? #NAME?
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#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
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Physical properties from the Soave-Redlich-Kwong equation of state
Reference:
Reid, R.C., J.M. Prausnitz, and B.E. Poling
The Properties of Gases and Liquids
4th ed., McGraw-Hill, New York, 1987.
Color convention: Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
Normal boiling temperature of n-hexane (i.e., at a pressure of 1 atm = 1.0132 bar)
R 83.14
T(K) 300 Compute using Solver
n-hexane
Tc(K) 507.5
Pc(bar) 30.1
omega 0.299
kij 0
x Pespec
1 1.0132
Example of sound speed calculation
Use SI units throught the calculation
Nitrogen
Tc(K) 126.2
Pc(Pa) 3.39E+06
omega 0.039
kij 0
Temperature (K)
Molar mass (g/mol)
Molar mass (kg/mol)
Ideal gas cp coefficients
R (SI)
x Pespec (bar)
1 1.0132
1 1.5132
1 2.0132
1 2.5132
1 3.0132
1 3.5132
1 4.0132
1 4.5132
1 5.0132
1 5.5132
1 6.0132
1 6.5132
1 7.0132
1 7.5132
1 8.0132
1 8.5132
1 9.0132
1 9.5132
1 10.0132
1 10.5132
1 11.0132
1 11.5132
1 12.0132
1 12.5132
1 13.0132
1 13.5132
1 14.0132
1 14.5132
1 15.0132
1 15.5132
1 16.0132
1 16.5132
1 17.0132
1 17.5132
1 18.0132
1 18.5132
1 19.0132
1 19.5132
1 20.0132
1 20.5132
1 21.0132
1 21.5132
1 22.0132
1 22.5132
1 23.0132
1 23.5132
1 24.0132
1 24.5132
1 25.0132
1 25.5132
Effect of external fields (gravitational and centrifugal) on phase equilibrium.
When a substance (or mixture) is present in a large system with depths of hundreds of meters the effect of position on properties is relevant.
This is formulated by modifying the formula for the fugacity (ln fug (CO2)) in the table below) to account for the effect of the gravitational field.
R (bar.cm3/(mol.K)) 83.14
T(K) 333
R (for gravitational and centrifugal fields) 8314
Gravity acceleration (m/s^2) 9.81
Radial speed (radians/s) 0
CO2
Molar mass 44
Tc(K) 304.1
Pc(bar) 73.8
omega 0.239
kij 0
The CO2 pressure is specified at level 0 m. Find its pressure 200 m below.
Level (m) Radial position (m) x(CO2)
0 0 1
-200 0 1
Isenthalpic expansion
The expansion of a fluid stream (pure substance or mixture) from a high pressure to a low pressure condition in a perfectly insulated valve (throtlting) is an isenthalpic process.
Consider the expansion of a Nitrogen stream, initially at 250 K and 100 bar, to a final condition at 10 bar, and determine its final temperature.
Use SI units throught the calculation
Nitrogen
Tc(K) 126.2
Pc(Pa) 3.39E+06
omega 0.039
kij 0
(T^0) coefficient (T^1) coefficient
Ideal gas cp coefficients (cp in J /(mol.K)) 31.15 -1.36E-02
R (J /(mol.K)) 8.314
Reference T (K) for enthalpy calculations 300
Mole fraction Pressure (Pascal)
Before the valve 1 10000000
After the valve 1 1000000
Isentropic expansion
The expansion of a fluid stream (pure substance or mixture) from a high pressure to a low pressure condition in a perfectly insulated reversible turbine is an isentropic process.
Consider the expansion of a Nitrogen stream, initially at 250 K and 100 bar, to a final condition at 70 bar, and determine its final temperature.
Use SI units throught the calculation
Nitrogen
Tc(K) 126.2
Pc(Pa) 3.39E+06
omega 0.039
kij 0
(T^0) coefficient (T^1) coefficient
Ideal gas cp coefficients (cp in J /(mol.K)) 31.15 -1.36E-02
R (J /(mol.K)) 8.314
Reference T (K) for entropy calculations 300
Reference P (Pascal) for entropy calculations 100000
Mole fraction Pressure (Pascal)
Before the equipment 1 10000000
After the equipment 1 7000000
Observe that the final temperatures of the isenthalpic and isentropic expansions are similar (about 226 K),
even though the specified final pressures are very different. Try to undestand this by looking at a PH diagram.
Physical properties from the Soave-Redlich-Kwong equation of state
Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
Normal boiling temperature of n-hexane (i.e., at a pressure of 1 atm = 1.0132 bar)
Compute using Solver
Computed with Computed with Computed with
function function spreadsheet
srklnphil srklnphiv function.
lnphiL lnphiV deltalnphi
#NAME? #NAME? #NAME? Use Solver to zero this cell by changing T.
300
28.013
0.028013
Ideal gas cp coefficients 31.15 -1.36E-02 2.68E-05
8.314
Spreadsheet Spreadsheet These 4 columns were calculated with array function srksoundspeedv.
formula formula
Pespec(Pa) cpig (J /(mol.K)) rho (mol/m3) dpdrho (Pa/(mol/m3)) cprr (K)
101320 2.95E+01 #NAME? #NAME? #NAME?
151320 2.95E+01 #NAME? #NAME? #NAME?
201320 2.95E+01 #NAME? #NAME? #NAME?
251320 2.95E+01 #NAME? #NAME? #NAME?
301320 2.95E+01 #NAME? #NAME? #NAME?
351320 2.95E+01 #NAME? #NAME? #NAME?
401320 2.95E+01 #NAME? #NAME? #NAME?
451320 2.95E+01 #NAME? #NAME? #NAME?
501320 2.95E+01 #NAME? #NAME? #NAME?
551320 2.95E+01 #NAME? #NAME? #NAME?
601320 2.95E+01 #NAME? #NAME? #NAME?
651320 2.95E+01 #NAME? #NAME? #NAME?
701320 2.95E+01 #NAME? #NAME? #NAME?
751320 2.95E+01 #NAME? #NAME? #NAME?
801320 2.95E+01 #NAME? #NAME? #NAME?
851320 2.95E+01 #NAME? #NAME? #NAME?
901320 2.95E+01 #NAME? #NAME? #NAME?
951320 2.95E+01 #NAME? #NAME? #NAME?
1001320 2.95E+01 #NAME? #NAME? #NAME?
1051320 2.95E+01 #NAME? #NAME? #NAME?
1101320 2.95E+01 #NAME? #NAME? #NAME?
1151320 2.95E+01 #NAME? #NAME? #NAME?
1201320 2.95E+01 #NAME? #NAME? #NAME?
1251320 2.95E+01 #NAME? #NAME? #NAME?
1301320 2.95E+01 #NAME? #NAME? #NAME?
1351320 2.95E+01 #NAME? #NAME? #NAME?
1401320 2.95E+01 #NAME? #NAME? #NAME?
1451320 2.95E+01 #NAME? #NAME? #NAME?
1501320 2.95E+01 #NAME? #NAME? #NAME?
1551320 2.95E+01 #NAME? #NAME? #NAME?
1601320 2.95E+01 #NAME? #NAME? #NAME?
1651320 2.95E+01 #NAME? #NAME? #NAME?
1701320 2.95E+01 #NAME? #NAME? #NAME?
1751320 2.95E+01 #NAME? #NAME? #NAME?
1801320 2.95E+01 #NAME? #NAME? #NAME?
1851320 2.95E+01 #NAME? #NAME? #NAME?
1901320 2.95E+01 #NAME? #NAME? #NAME?
1951320 2.95E+01 #NAME? #NAME? #NAME?
2001320 2.95E+01 #NAME? #NAME? #NAME?
2051320 2.95E+01 #NAME? #NAME? #NAME?
2101320 2.95E+01 #NAME? #NAME? #NAME?
2151320 2.95E+01 #NAME? #NAME? #NAME?
2201320 2.95E+01 #NAME? #NAME? #NAME?
2251320 2.95E+01 #NAME? #NAME? #NAME?
2301320 2.95E+01 #NAME? #NAME? #NAME?
2351320 2.95E+01 #NAME? #NAME? #NAME?
2401320 2.95E+01 #NAME? #NAME? #NAME?
2451320 2.95E+01 #NAME? #NAME? #NAME?
2501320 2.95E+01 #NAME? #NAME? #NAME?
2551320 2.95E+01 #NAME? #NAME? #NAME?
Effect of external fields (gravitational and centrifugal) on phase equilibrium.
When a substance (or mixture) is present in a large system with depths of hundreds of meters the effect of position on properties is relevant.
This is formulated by modifying the formula for the fugacity (ln fug (CO2)) in the table below) to account for the effect of the gravitational field.
Function Spreadsheet Spreadsheet
srklnphiv formula formula
Pespec (bar) lnphiv (CO2) ln fug (CO2) Function This function is the difference between ln fug values at two different positions.
8 #NAME? #NAME?
8.266776279 #NAME? #NAME? #NAME? Use Solver to zero this cell
Compute using
Solver
The expansion of a fluid stream (pure substance or mixture) from a high pressure to a low pressure condition in a perfectly insulated valve (throtlting) is an isenthalpic process.
Consider the expansion of a Nitrogen stream, initially at 250 K and 100 bar, to a final condition at 10 bar, and determine its final temperature.
(T^2) coefficient (T^3) coefficient
2.68E-05 -1.17E-09
Spreadsheet These 4 columns were calculated with array function srkresv.
formula
Temperature (K) Ideal gas h (J /mol) gr/(RT) hr/(RT) sr/R
250 -1471.30 #NAME? #NAME? #NAME?
250.00 -1471.30 #NAME? #NAME? #NAME?
Compute using
Solver
The expansion of a fluid stream (pure substance or mixture) from a high pressure to a low pressure condition in a perfectly insulated reversible turbine is an isentropic process.
Consider the expansion of a Nitrogen stream, initially at 250 K and 100 bar, to a final condition at 70 bar, and determine its final temperature.
(T^2) coefficient (T^3) coefficient
2.68E-05 -1.17E-09
Spreadsheet These 4 columns were calculated with array function srkresv.
formula
Temperature (K) Ideal gas s (J /(mol.K)) gr/(RT) hr/(RT) sr/R
250 -43.65 #NAME? #NAME? #NAME?
250.00 -40.69 #NAME? #NAME? #NAME?
Compute using
Solver
Observe that the final temperatures of the isenthalpic and isentropic expansions are similar (about 226 K),
even though the specified final pressures are very different. Try to undestand this by looking at a PH diagram.
Use Solver to zero this cell by changing T.
-1.17E-09
These 4 columns were calculated with array function srksoundspeedv. These columns were calculated using spreadsheet formulas
dpdt (Pa/K) cpresidual (J /(mol.K)) cp (J /(mol.K)) cv (J /(mol.K))
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
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#NAME? #NAME? #NAME? #NAME?
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#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
This function is the difference between ln fug values at two different positions.
Use Solver to zero this cell
These 4 columns were calculated with array function srkresv. Spreadsheet Spreadsheet
formula formula
cpr/R Residual h (J /mol) Molar h (J /mol)
#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
Delta h (J /mol) #NAME? Use Solver to zero this cell
The flowrates before and after the valve are equal (steady-state assumption).
Therefore, if the enthalpies are equal, the molar enthalpies must be equal.
Hint: use Solver to zero the Delta h cell by
changing the temperature after the valve.
These 4 columns were calculated with array function srkresv. Spreadsheet Spreadsheet
formula formula
cpr/R Residual s (J /(mol.K)) Molar s (J /(mol.K))
#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
Delta s (J /(mol.K)) #NAME? Use Solver to zero this cell
The flowrates before and after the valve are equal (steady-state assumption).
Hint: use Solver to zero the Delta s cell by
changing the temperature after the valve.
Therefore, if the entropies are equal, the molar entropies must be equal.
gama=cp/cv sound speed (m/s)
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME?
The flowrates before and after the valve are equal (steady-state assumption).
The flowrates before and after the valve are equal (steady-state assumption).
Therefore, if the entropies are equal, the molar entropies must be equal.
Physical properties from the Peng-Robinson equation of state
Reference:
Reid, R.C., J.M. Prausnitz, and B.E. Poling
The Properties of Gases and Liquids
4th ed., McGraw-Hill, New York, 1987.
Color convention: Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
Normal boiling temperature of n-hexane (i.e., at a pressure of 1 atm = 1.0132 bar)
R 83.14
T(K) 300 Compute using Solver
n-hexane
Tc(K) 507.5
Pc(bar) 30.1
omega 0.299
kij 0
Computed with
function
prlnphil
x Pespec lnphiL
1 1.0132 #NAME?
Example of sound speed calculation
Use SI units throught the calculation
Nitrogen
Tc(K) 126.2
Pc(Pa) 3.39E+06
omega 0.039
kij 0
Temperature (K) 300
Molar mass (g/mol) 28.013
Molar mass (kg/mol) 0.028013
Ideal gas cp coefficients
R (SI) 8.314
Spreadsheet
formula
x Pespec (bar) Pespec(Pa)
1 1.0132 101320
1 1.5132 151320
1 2.0132 201320
1 2.5132 251320
1 3.0132 301320
1 3.5132 351320
1 4.0132 401320
1 4.5132 451320
1 5.0132 501320
1 5.5132 551320
1 6.0132 601320
1 6.5132 651320
1 7.0132 701320
1 7.5132 751320
1 8.0132 801320
1 8.5132 851320
1 9.0132 901320
1 9.5132 951320
1 10.0132 1001320
1 10.5132 1051320
1 11.0132 1101320
1 11.5132 1151320
1 12.0132 1201320
1 12.5132 1251320
1 13.0132 1301320
1 13.5132 1351320
1 14.0132 1401320
1 14.5132 1451320
1 15.0132 1501320
1 15.5132 1551320
1 16.0132 1601320
1 16.5132 1651320
1 17.0132 1701320
1 17.5132 1751320
1 18.0132 1801320
1 18.5132 1851320
1 19.0132 1901320
1 19.5132 1951320
1 20.0132 2001320
1 20.5132 2051320
1 21.0132 2101320
1 21.5132 2151320
1 22.0132 2201320
1 22.5132 2251320
1 23.0132 2301320
1 23.5132 2351320
1 24.0132 2401320
1 24.5132 2451320
1 25.0132 2501320
1 25.5132 2551320
Bubble temperature of n-hexane + pseudocomponent (hydrocarbon of 11.6 carbon atoms) (i.e., at a pressure of 1 atm = 1.0132 bar)
R 83.14
T(K) 366.5005983 Compute using Solver
P (bar) 1.0132
C atoms 11.6
n-hexane pseudocomponent
Tc(K) 507.5 #NAME? calculated using Whitson interpolation tables
Pc(bar) 30.1 #NAME? calculated using Whitson interpolation tables
omega 0.299 #NAME? calculated using Whitson interpolation tables
kij 0.00 0.00
0.00 0.00
Mole fraction 1 Mole fraction 2 ln phi1
Liquid 0.5 0.5 #NAME?
Vapor 0.981366963 0.018633037 #NAME?
Advanced example
Phase equilibrium of a semicontinuous mixture
Assumption: the probability density distribution function of the continuous family is a decaying exponential function with finite lower and upper limits of the independent variable
Characterization of the continuous fraction
Cm 7 Cm: minimum number of Carbon atoms in a substance of the continuous fraction
CM 45 CM: maximum number of Carbon atoms in a substance of the continuous fraction
MW 170 MW: average molar mass
eta 6.5
phi 45.5
CN 12.42857143 CN: average number of atoms of carbon in the molecules of the continuous family
delta 6.514726342
Find delta -7.80098E-08 Use Solver to zero this by cell changing delta.
D 0.167044265
C 0.495481056
Shape of the probability distribution function
Plot of the probability density function.
I F(I)
6.5 0.167292102
7 0.153887107
7.5 0.141556245
8 0.130213447
8.5 0.119779538
9 0.110181691
9.5 0.101352912
10 0.093231577
10.5 0.085760998
11 0.078889032
11.5 0.072567711
12 0.066752913
12.5 0.061404051
13 0.056483789
13.5 0.051957784
14 0.047794445
14.5 0.04396471
15 0.04044185
15.5 0.037201274
16 0.034220363
16.5 0.03147831
17 0.028955976
17.5 0.026635755
18 0.024501451
18.5 0.022538168
19 0.020732201
19.5 0.019070945
20 0.017542804
20.5 0.016137112
21 0.014844057
21.5 0.013654613
22 0.012560479
22.5 0.011554017
23 0.010628202
23.5 0.009776572
0
0.02
0.04
0.06
0.08
0.1
0.12
0.14
0.16
0.18
P
r
o
b
a
b
i
l
i
t
y

d
e
n
s
i
t
y

24 0.008993182
24.5 0.008272565
25 0.00760969
25.5 0.006999931
26 0.006439032
26.5 0.005923077
27 0.005448465
27.5 0.005011884
28 0.004610285
28.5 0.004240866
29 0.003901049
29.5 0.003588461
30 0.00330092
30.5 0.00303642
31 0.002793113
31.5 0.002569303
32 0.002363427
32.5 0.002174047
33 0.001999842
33.5 0.001839596
34 0.001692191
34.5 0.001556597
35 0.001431868
35.5 0.001317133
36 0.001211592
36.5 0.001114508
37 0.001025204
37.5 0.000943055
38 0.000867489
38.5 0.000797977
39 0.000734036
39.5 0.000675218
40 0.000621113
40.5 0.000571344
41 0.000525563
41.5 0.00048345
42 0.000444711
42.5 0.000409077
43 0.000376298
43.5 0.000346145
44 0.000318409
44.5 0.000292895
45 0.000269426
45.5 0.000247837
Phase equilibrium example
A more sophisticated integration method can be used (e.g., Rochocz, G.L., M. Castier, and S.I. Sandler,
Critical point calculations for semi-continuous mixtures, Fluid Phase Equilibria 139 (1997) 137-153) but
here we use Simpson's rule to locate the collocation points.
# of intervals 6
phi-eta 39
deltan 6.5
Pseudo-components 1 2 3
I 6.5 13 19.5
Tc(K) #NAME? #NAME? #NAME?
Pc(bar) #NAME? #NAME? #NAME?
omega #NAME? #NAME? #NAME?
kij 0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
R (bar.cm3/(mol.K)) 83.14
T (K) 601.3686848
P (bar) 1.0132
Assumption: liquid phase follows the distribution above, as in a dew point calculation
Mole fraction 1 Mole fraction 2 Mole fraction 3
Vapor 0.429811801 0.422591587 0.142682014
Renormalized vapor 0.403157819 0.396385354 0.133833853
Liquid 0.0123 0.0759 0.1341
delta^2
Sum (delta^2)
Normal boiling temperature of n-hexane (i.e., at a pressure of 1 atm = 1.0132 bar)
Computed with Computed with
function spreadsheet
prlnphiv function.
lnphiV deltalnphi
#NAME? #NAME? Use Solver to zero this cell by changing T.
31.15 -1.36E-02 2.68E-05 -1.17E-09
Spreadsheet These 4 columns were calculated with array function svsoundspeedv.
formula
cpig (J /(mol.K)) rho (mol/m3) dpdrho (Pa/(mol/m3)) cprr (K) dpdt (Pa/K)
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
2.95E+01 #NAME? #NAME? #NAME? #NAME?
Bubble temperature of n-hexane + pseudocomponent (hydrocarbon of 11.6 carbon atoms) (i.e., at a pressure of 1 atm = 1.0132 bar)
calculated using Whitson interpolation tables
calculated using Whitson interpolation tables
calculated using Whitson interpolation tables
ln phi2 (ln x +lnphi +lnP) 1 (ln x +lnphi +lnP) 2
#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
delta #NAME? #NAME?
delta^2 #NAME? #NAME?
Total delta^2 #NAME?
Assumption: the probability density distribution function of the continuous family is a decaying exponential function with finite lower and upper limits of the independent variable
Cm: minimum number of Carbon atoms in a substance of the continuous fraction
CM: maximum number of Carbon atoms in a substance of the continuous fraction
MW: average molar mass
CN: average number of atoms of carbon in the molecules of the continuous family
0
0.02
0.04
0.06
0.08
0.1
0.12
0.14
0.16
0.18
0 10 20 30 40 50
Number of Carbon atoms
A more sophisticated integration method can be used (e.g., Rochocz, G.L., M. Castier, and S.I. Sandler,
Critical point calculations for semi-continuous mixtures, Fluid Phase Equilibria 139 (1997) 137-153) but
4 5 6 7
26 32.5 39 45.5 (approximated as 45 because this is the maximum value in the Whitson interpolation tables)
45
#NAME? #NAME? #NAME? #NAME? Critical properties and acentric factor from Whitson interpolation tables
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
Mole fraction 4 Mole fraction 5 Mole fraction 6 Mole fraction 7 Summation
0.048174544 0.016265447 0.005491796 0.001095833 1.066113022
0.045187089 0.015256775 0.005151232 0.001027877
0.1944 0.2385 0.2311 0.1138
delta^2
Sum (delta^2)
These columns were calculated using spreadsheet formulas
cpresidual (J /(mol.K)) cp (J /(mol.K)) cv (J /(mol.K)) gama=cp/cv sound speed (m/s)
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
(approximated as 45 because this is the maximum value in the Whitson interpolation tables)
Critical properties and acentric factor from Whitson interpolation tables
ln phi 1 ln phi 2 ln phi 3 ln phi 4 ln phi 5
There is a residue from the numerical integration: the rigorous value of the sum with an infinite number ot terms if 1.
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
delta^2
Sum (delta^2)
ln phi 6 ln phi 7 ln fugacity 1 ln fugacity 2 ln fugacity 3
There is a residue from the numerical integration: the rigorous value of the sum with an infinite number ot terms if 1.
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
delta ln fugacity #NAME? #NAME? #NAME?
delta^2 #NAME? #NAME? #NAME?
Sum (delta^2) #NAME?
ln fugacity 4 ln fugacity 5 ln fugacity 6 ln fugacity 7
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
Physical properties from the Peng-Robinson equation of state with quadratic mixing rule for the b-parameter
Reference:
Reid, R.C., J.M. Prausnitz, and B.E. Poling
The Properties of Gases and Liquids
4th ed., McGraw-Hill, New York, 1987.
Color convention: Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
Comments about this model
(1) This version of the Peng-Robinson EOS is identical to the original model with exception of the b parameter, which is given by:
Flash separation of a binary mixture of CO2 and a pseudocomponent that represents clove oil.
Reference
Souza, A.T., M.L. Corazza, L. Cardozo-Filho, R. Guirardello, and M.A.A. Meireles
Phase Equilibrium Measurements for the System Clove (Eugenia caryophyllus) Oil + CO2
J. Chem. Eng. Data 2004, 49, 352-356
R 83.14
T(K) 318.2
P (bar) 100
CO2 Clove oil
Tc(K) 304.21 763.2
Pc(bar) 73.83 30.97
omega 0.2236 0.6286
kij 0 0.02945
0.02945 0
lij 0 -0.04411
-0.04411 0
theta CO2 theta Clove oil
Liquid 0.186794701 0.97762146
Vapor 0.813205299 0.02237854
Moles CO2 Moles Clove oil Total
( )
1 1
1
2
c c
i j
i j ij
i j
b b
b x x
= =
+
| |
=
|
\ .

Global 0.93 0.07 1


Liquid 0.173719072 0.068433502 0.242152574
Vapor 0.756280928 0.001566498 0.757847426
ln (fugacity coefficients) ln (mole fraction)+ln phi
mole fraction CO2 mole fraction Clove oil CO2 Clove oil CO2
Liquid 0.717395107 0.282604893 #NAME? #NAME? #NAME?
Vapor 0.997932964 0.002067036 #NAME? #NAME? #NAME?
Gliquid #NAME?
Gvapor #NAME?
Gtotal #NAME?
Physical properties from the Peng-Robinson equation of state with quadratic mixing rule for the b-parameter
(1) This version of the Peng-Robinson EOS is identical to the original model with exception of the b parameter, which is given by:
Flash separation of a binary mixture of CO2 and a pseudocomponent that represents clove oil.
Phase Equilibrium Measurements for the System Clove (Eugenia caryophyllus) Oil + CO2
ln (mole fraction)+ln phi
Clove oil
#NAME?
#NAME?
Minimize this cell by changing the blue cells
Physical properties from the Stryjek-Vera equation of state
Reference:
Stryjek, R. and Vera, J.H.,
PRSV: An Improved Peng-Robinson Equation of State for Pure Compounds and Mixtures
Can. J. Chem. Engng. (1986) 64, 323-333.
Color convention: Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
Normal boiling temperature of n-hexane (i.e., at a pressure of 1 atm = 1.0132 bar)
R ((bar.cm3/(mol.K)) 83.14
T(K) 300 Compute using Solver
n-hexane
Tc(K) 507.5
Pc(bar) 30.1236
omega 0.30075
K1 0.05104
kij 0
Computed with Computed with
function function
svlnphil svlnphiv
x P (bar) lnphiL lnphiV
1 1.0132 #NAME? #NAME?
Example of sound speed calculation
Use SI units throught the calculation
Nitrogen
Tc(K) 126.2
Pc(Pa) 3.39E+06
omega 0.039
kij 0
Temperature (K) 300
Molar mass (g/mol) 28.013
Molar mass (kg/mol) 0.028013
Ideal gas cp coefficients
R (SI) 8.314
Spreadsheet Spreadsheet
formula formula
x Pespec (bar) Pespec(Pa) cpig (J /(mol.K))
1 1.0132 101320 2.95E+01
1 1.5132 151320 2.95E+01
1 2.0132 201320 2.95E+01
1 2.5132 251320 2.95E+01
1 3.0132 301320 2.95E+01
1 3.5132 351320 2.95E+01
1 4.0132 401320 2.95E+01
1 4.5132 451320 2.95E+01
1 5.0132 501320 2.95E+01
1 5.5132 551320 2.95E+01
1 6.0132 601320 2.95E+01
1 6.5132 651320 2.95E+01
1 7.0132 701320 2.95E+01
1 7.5132 751320 2.95E+01
1 8.0132 801320 2.95E+01
1 8.5132 851320 2.95E+01
1 9.0132 901320 2.95E+01
1 9.5132 951320 2.95E+01
1 10.0132 1001320 2.95E+01
1 10.5132 1051320 2.95E+01
1 11.0132 1101320 2.95E+01
1 11.5132 1151320 2.95E+01
1 12.0132 1201320 2.95E+01
1 12.5132 1251320 2.95E+01
1 13.0132 1301320 2.95E+01
1 13.5132 1351320 2.95E+01
1 14.0132 1401320 2.95E+01
1 14.5132 1451320 2.95E+01
1 15.0132 1501320 2.95E+01
1 15.5132 1551320 2.95E+01
1 16.0132 1601320 2.95E+01
1 16.5132 1651320 2.95E+01
1 17.0132 1701320 2.95E+01
1 17.5132 1751320 2.95E+01
1 18.0132 1801320 2.95E+01
1 18.5132 1851320 2.95E+01
1 19.0132 1901320 2.95E+01
1 19.5132 1951320 2.95E+01
1 20.0132 2001320 2.95E+01
1 20.5132 2051320 2.95E+01
1 21.0132 2101320 2.95E+01
1 21.5132 2151320 2.95E+01
1 22.0132 2201320 2.95E+01
1 22.5132 2251320 2.95E+01
1 23.0132 2301320 2.95E+01
1 23.5132 2351320 2.95E+01
1 24.0132 2401320 2.95E+01
1 24.5132 2451320 2.95E+01
1 25.0132 2501320 2.95E+01
1 25.5132 2551320 2.95E+01
Computed with
spreadsheet
function.
deltalnphi
#NAME? Use Solver to zero this cell by changing T.
31.15 -1.36E-02 2.68E-05 -1.17E-09
These 4 columns were calculated with array function svsoundspeedv. These columns were calculated using spreadsheet formulas
rho (mol/m3) dpdrho (Pa/(mol/m3)) cprr (K) dpdt (Pa/K) cpresidual (J /(mol.K))
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
These columns were calculated using spreadsheet formulas
cp (J /(mol.K)) cv (J /(mol.K)) gama=cp/cv sound speed (m/s)
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
Physical properties from the Predictive SRK Equation of State
Reference:
Horstmann, S., A. Jabloniec, J. Krafczyk, K. Fischer, J. Gmehling
PSRK group contribution equation of state: comprehensive revision and extension IV: including critical constants and alpha-function parameters for 1000 components
Fluid Phase Equilibria 227 (2005) 157-164.
Color convention: Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
Vapor-liquid equilibrium of the mixture HCl+Cl2
HCl Cl2
Tc (K) 324.6 417
Pc (bar) 83.0865 77.007
c1 0.66635 0.55192
c2 0.35497 0.01934
c3 -1.3766 0.59414
HCl Cl2
r 1.056 1.53
q 1.256 1.44
HCl 0 2.0069
a Cl2 132 0
HCl 0 0
b Cl2 0 0
HCl 0 0
c Cl2 0 0
HCl 1 0
Cl2 0 1
R ((bar.cm3)/(mol.K)) 83.14
T (K) 273.15
Calculated as
(1-x1) with
spreadsheet These 2 columns were calculated with
formula array function psrklnphil.
x1 x2 ln phi 1 l ln phi 2 l
0.02 0.98 #NAME? #NAME?
0.05 0.95 #NAME? #NAME?
0.1 0.9 #NAME? #NAME?
0.15 0.85 #NAME? #NAME?
0.2 0.8 #NAME? #NAME?
0.25 0.75 #NAME? #NAME?
0.3 0.7 #NAME? #NAME?
0.35 0.65 #NAME? #NAME?
0.4 0.6 #NAME? #NAME?
0.45 0.55 #NAME? #NAME?
0.5 0.5 #NAME? #NAME?
0.55 0.45 #NAME? #NAME?
0.6 0.4 #NAME? #NAME?
0.65 0.35 #NAME? #NAME?
0.7 0.3 #NAME? #NAME?
0.75 0.25 #NAME? #NAME?
0.8 0.2 #NAME? #NAME?
0.85 0.15 #NAME? #NAME?
0.9 0.1 #NAME? #NAME?
0.95 0.05 #NAME? #NAME?
0.99 0.01 #NAME? #NAME?
Excellent agreement with the results of Horstmann et al. (2005).
Vapor-liquid equilibrium of the mixture HCN+H2O
HCN H2O
Tc (K) 456.8 647.3
Pc (bar) 53.9049 220.48321
c1 1.62716 1.0783
c2 -5.00731 -0.58321
c3 10.34189 0.54619
HCN H2O
r 1.2 0.92
q 1.19 1.4
HCN 0 79.524
a H2O 261.73 0
HCN 0 0
b H2O 0 0
HCN 0 0
c H2O 0 0
HCN 1 0
H2O 0 1
R ((bar.cm3)/(mol.K)) 83.14
T (K) 291.15
0
0.5
1
1.5
2
2.5
3
0 0.2 0.4 0.6
P
r
e
s
s
u
r
e

(
M
P
a
)

Mole fraction of HCl
HCl+Cl2 at 273.15K
Calculated as
(1-x1) with
spreadsheet These 2 columns were calculated with
formula array function psrklnphil.
x1 x2 ln phi 1 l ln phi 2 l
0.01 0.99 #NAME? #NAME?
0.05 0.95 #NAME? #NAME?
0.1 0.9 #NAME? #NAME?
0.15 0.85 #NAME? #NAME?
0.2 0.8 #NAME? #NAME?
0.25 0.75 #NAME? #NAME?
0.3 0.7 #NAME? #NAME?
0.35 0.65 #NAME? #NAME?
0.4 0.6 #NAME? #NAME?
0.45 0.55 #NAME? #NAME?
0.5 0.5 #NAME? #NAME?
0.55 0.45 #NAME? #NAME?
0.6 0.4 #NAME? #NAME?
0.65 0.35 #NAME? #NAME?
0.7 0.3 #NAME? #NAME?
0.75 0.25 #NAME? #NAME?
0.8 0.2 #NAME? #NAME?
0.85 0.15 #NAME? #NAME?
0.9 0.1 #NAME? #NAME?
0.95 0.05 #NAME? #NAME?
0.99 0.01 #NAME? #NAME?
Vapor-liquid equilibrium and residual properties of the mixture n-pentane+benzene
0
10
20
30
40
50
60
70
80
90
0 0.2 0.4 0.6
P
r
e
s
s
u
r
e

(
k
P
a
)

Mole fraction of HCN
HCN+H2O at 291.15K
n-pentane benzene
Tc (K) 469.7 562.1
Pc (bar) 33.69056 48.93997
c1 0.92983 0.8356
c2 -0.57909 -0.375
c3 1.1375 0.9715
CH3 CH2 ACH
r 0.9011 0.6744 0.5313
q 0.848 0.54 0.4
CH3 0 0 61.13
a CH2 0 0 61.13
ACH -11.12 -11.12 0
CH3 0 0 0
b CH2 0 0 0
ACH 0 0 0
CH3 0 0 0
c CH2 0 0 0
ACH 0 0 0
n-pentane 2 3 0
benzene 0 0 6
R ((bar.cm3)/(mol.K)) 83.14 P (bar)
T (K) 353.15
Calculated as
(1-x1) with
spreadsheet These 2 columns were calculated with
formula array function psrklnphil.
x1 x2 ln phi 1 l ln phi 2 l
0.71 0.29 #NAME? #NAME?
Chemical Equilibrium
This is an advanced example with four simultaneous chemical reactions, originally discussed in the following reference:
The four reactions are:
H2 C2H4 C3H6
Tc (K) 33.2 282.35 365
Pc (bar) 12.9696 50.41628 46.2042
c1 0.1252 0.61252 0.7091
c2 0 0 -0.10396
c3 0 0 0.14989
CH3 CH2 CH2=CH
r 0.9011 0.6744 1.3454
q 0.848 0.54 1.176
CH3 0 0 86.02
CH2 0 0 86.02
a CH2=CH -35.36 -35.36 0
CH2=CH2 -35.36 -35.36 0
CH4 68.141 68.141 18.78
H2 315.96 315.96 399.44
CH3 0 0 0
CH2 0 0 0
b CH2=CH 0 0 0
CH2=CH2 0 0 0
CH4 -0.7386 -0.7386 0
H2 -0.4563 -0.4563 -0.5806
CH3 0 0 0
CH2 0 0 0
c CH2=CH 0 0 0
CH2=CH2 0 0 0
CH4 0 0 0
H2 -0.00156 -0.00156 0
H2 0 0 0
C2H4 0 0 0
Description C3H6 1 0 1
by groups CH4 0 0 0
C2H6 2 0 0
C3H8 2 1 0
Parameters of the chemical reaction equilibrium constants were taken from the work Carrero-Mantilla and Llano Restrepo (2006)
T (K) 700
Equilibrium constants
A B*10^3 C*10^6 D
Reaction 1' 0.131000 -0.624000 0.123300 0.000000
Reaction 2' -3.673000 2.828500 -0.318167 -4150.000000
Reaction 3' -2.5660 2.947000 -0.400333 0.000000
Reaction 4' -1.913000 2.655000 -0.378000 0.000000
Stoichiometric coefficients
H2 C2H4 C3H6 CH4
Reaction 1' 0 -1 1 0
Reaction 2' -1 0 -1 0
Reaction 3' 0 -1 0 -2
Reaction 4' 0 -1 0 -1
R (bar.cm3/(mol.K)) 83.14
P (bar) 50
Numerical solution
The initial amounts are specified. The unknowns are the extents of reaction.
For a given estimate of the extents of reaction, the amounts of all components can be computed, and then, their mole fractions, fugacity coefficients, and fugacities.
If the extents of reaction are not correct, the chemical equilibrium equations will not be satisfied and there will be a residue.
Excel Solver was used to minimize this residue by simultaneously changing the values of the four extents of reaction.
This is a difficult example because the calculations are sensitive to the initial values used for the extents of reaction.
These initial values should be carefully chosen in such a way that the component amounts and mole fractions are all positive.
The extents of reaction provided in this file are good initial estimates for the problem conditions and will lead to convergence when Solver is applied.
You may try other initial values to observe it is not easy to provide initial values in this problem.
Initial amounts
H2 C2H4 C3H6 CH4
1 2 2 0
Equilibrium mole fractions
H2 C2H4 C3H6 CH4
2.55754E-06 0.051150764 0.693095414 0.179027675
Fugacities
H2 C2H4 C3H6 CH4
#NAME? #NAME? #NAME? #NAME?
Chemical Equilibrium equations
Reaction 1' Reaction 2' Reaction 3' Reaction 4'
#NAME? #NAME? #NAME? #NAME?
PSRK group contribution equation of state: comprehensive revision and extension IV: including critical constants and alpha-function parameters for 1000 components
Calculated as
(1-y2) with
These columns were calculated with spreadsheet The values in these two columns
spreadsheet formulas. formula were computed using Excel Solver.
Ln(x1)+ln phi1 l Ln(x2)+ln phi2 l y1 y2 P(bar)
#NAME? #NAME? 0.181586491 0.818413509 4.615723003
#NAME? #NAME? 0.352012917 0.647987083 5.762779581
#NAME? #NAME? 0.512862417 0.487137583 7.498409613
#NAME? #NAME? 0.605951151 0.394048849 9.045085787
#NAME? #NAME? 0.667462501 0.332537499 10.43504895
#NAME? #NAME? 0.711831313 0.288168687 11.69642603
#NAME? #NAME? 0.745956668 0.254043332 12.85366718
#NAME? #NAME? 0.77356105 0.22643895 13.92802428
#NAME? #NAME? 0.796839243 0.203160757 14.93799925
#NAME? #NAME? 0.817178199 0.182821801 15.89974651
#NAME? #NAME? 0.835506215 0.164493785 16.82742686
#NAME? #NAME? 0.852476654 0.147523346 17.73351385
#NAME? #NAME? 0.868571138 0.131428862 18.62905533
#NAME? #NAME? 0.884160772 0.115839228 19.52389319
#NAME? #NAME? 0.899544224 0.100455776 20.42684455
#NAME? #NAME? 0.914972488 0.085027512 21.34584698
#NAME? #NAME? 0.930665674 0.069334326 22.28807025
#NAME? #NAME? 0.94682492 0.05317508 23.25999609
#NAME? #NAME? 0.963641276 0.036358724 24.26746711
#NAME? #NAME? 0.981302708 0.018697292 25.31570513
#NAME? #NAME? 0.996168283 0.003831717 26.18675346
Excellent agreement with the results of Horstmann et al. (2005).
0.6 0.8 1
Mole fraction of HCl
HCl+Cl2 at 273.15K
Bubble line
Dew line
Calculated as
(1-y2) with
These columns were calculated with spreadsheet Computed using These 2 columns were calculated with
spreadsheet formulas. formula. Excel Solver. array function psrklnphiv.
Ln(x1)+ln phi1 l Ln(x2)+ln phi2 l y1 y2 ln phi 1 v
#NAME? #NAME? 0.728082451 0.271917549 #NAME?
#NAME? #NAME? 0.919867606 0.080132394 #NAME?
#NAME? #NAME? 0.950408156 0.049591844 #NAME?
#NAME? #NAME? 0.960457212 0.039542788 #NAME?
#NAME? #NAME? 0.96513297 0.03486703 #NAME?
#NAME? #NAME? 0.967641669 0.032358331 #NAME?
#NAME? #NAME? 0.969091418 0.030908582 #NAME?
#NAME? #NAME? 0.969978927 0.030021073 #NAME?
#NAME? #NAME? 0.970571543 0.029428457 #NAME?
#NAME? #NAME? 0.971037211 0.028962789 #NAME?
#NAME? #NAME? 0.971497716 0.028502284 #NAME?
#NAME? #NAME? 0.972053883 0.027946117 #NAME?
#NAME? #NAME? 0.972799198 0.027200802 #NAME?
#NAME? #NAME? 0.973828318 0.026171682 #NAME?
#NAME? #NAME? 0.975243342 0.024756658 #NAME?
#NAME? #NAME? 0.977159313 0.022840687 #NAME?
#NAME? #NAME? 0.97970987 0.02029013 #NAME?
#NAME? #NAME? 0.983053762 0.016946238 #NAME?
#NAME? #NAME? 0.987382997 0.012617003 #NAME?
#NAME? #NAME? 0.992933553 0.007066447 #NAME?
#NAME? #NAME? 0.998448846 0.001551154 #NAME?
Vapor-liquid equilibrium and residual properties of the mixture n-pentane+benzene
0.6 0.8 1
Mole fraction of HCN
HCN+H2O at 291.15K
Bubble line
Dew line
3.039618664 Computed using
Excel Solver.
These 4 columns were calculated with array function psrkresl. These columns were calculated with
spreadsheet formulas.
gr/(RT) liquid hr/(RT) liquid sr/R liquid cpr/R liquid Ln(x1)+ln phi1 l
#NAME? #NAME? #NAME? #NAME? #NAME?
Objective function: residue
This is an advanced example with four simultaneous chemical reactions, originally discussed in the following reference:
CH4 C2H6 C3H8
190.6 305.4 369.95
46.00155 48.83865 42.45518
0.49258 0.68638 0.75108
0 -0.42475 -0.31941
0 0.72531 0.59617
CH2=CH2 CH4 H2
1.3564 1.1292 0.416
1.3098 1.124 0.571
86.02 -39.101 613.3
86.02 -39.101 613.3
0 38.602 585
0 38.602 585
18.78 0 253.92
399.44 128.55 0
0 0.8459 -2.5418
0 0.8459 -2.5418
0 0 -0.8727
0 0 -0.8727
0 0 0
-0.5806 0 0
0 0 0.006638
0 0 0.006638
0 0 0
0 0 0
0 0 0
0 0 0
0 0 1
1 0 0
0 0 0
0 1 0
0 0 0
0 0 0
Parameters of the chemical reaction equilibrium constants were taken from the work Carrero-Mantilla and Llano Restrepo (2006)
E*10^(-3) F ln K
1.426171 0.220200 2.739395667
14.127914 7.665200 5.601394997
8.028224 -0.543700 -4.018143881
9.588485 -4.958900 -2.120000967
C2H6 C3H8
1 -1
0 1
2 0
0 1
For a given estimate of the extents of reaction, the amounts of all components can be computed, and then, their mole fractions, fugacity coefficients, and fugacities.
If the extents of reaction are not correct, the chemical equilibrium equations will not be satisfied and there will be a residue.
Excel Solver was used to minimize this residue by simultaneously changing the values of the four extents of reaction.
This is a difficult example because the calculations are sensitive to the initial values used for the extents of reaction.
These initial values should be carefully chosen in such a way that the component amounts and mole fractions are all positive.
The extents of reaction provided in this file are good initial estimates for the problem conditions and will lead to convergence when Solver is applied.
You may try other initial values to observe it is not easy to provide initial values in this problem.
Extents of reaction
C2H6 C3H8 csi 1 csi 2 csi 3
0 0 1.71 0.99999 -0.79
Fugacity coefficients
C2H6 C3H8 H2 C2H4 C3H6
0.033247997 0.043475592 #NAME? #NAME? #NAME?
C2H6 C3H8
#NAME? #NAME?
Residue
#NAME?
These 2 columns were calculated with These columns were calculated with
array function psrklnphiv. spreadsheet formulas.
ln phi 1 v ln phi 2 v Ln(y1)+ln phi1 v Ln(y2)+ln phi2 v
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
Excellent agreement with the results of Horstmann et al. (2005).
These 2 columns were calculated with These columns were calculated with Computed using
array function psrklnphiv. spreadsheet formulas. Excel Solver.
ln phi 2 v Ln(y1)+ln phi1 v Ln(y2)+ln phi2 v P (bar)
#NAME? #NAME? #NAME? 0.075672682
#NAME? #NAME? #NAME? 0.248760107
#NAME? #NAME? #NAME? 0.388711514
#NAME? #NAME? #NAME? 0.474456315
#NAME? #NAME? #NAME? 0.526684485
#NAME? #NAME? #NAME? 0.558227264
#NAME? #NAME? #NAME? 0.577159648
#NAME? #NAME? #NAME? 0.588638067
#NAME? #NAME? #NAME? 0.596004173
#NAME? #NAME? #NAME? 0.601457954
#NAME? #NAME? #NAME? 0.606474611
#NAME? #NAME? #NAME? 0.612066738
#NAME? #NAME? #NAME? 0.61895169
#NAME? #NAME? #NAME? 0.627660003
#NAME? #NAME? #NAME? 0.638606601
#NAME? #NAME? #NAME? 0.652138123
#NAME? #NAME? #NAME? 0.668564619
#NAME? #NAME? #NAME? 0.688180614
#NAME? #NAME? #NAME? 0.711278504
#NAME? #NAME? #NAME? 0.73815569
#NAME? #NAME? #NAME? 0.762582385
Excellent agreement with the results of Horstmann et al. (2005).
Calculated as
(1-y1) with
These columns were calculated with Computed using spreadsheet These 2 columns were calculated with
spreadsheet formulas. Excel Solver. formula. array function psrklnphiv.
Ln(x2)+ln phi2 l y1 y2 ln phi 1 v
#NAME? 0.867782825 0.132217175 #NAME?
#NAME?
Solver was used to
minimize this residue
by changing P and y1.
Equilibrium amounts
csi 4 H2 C2H4 C3H6
0.88 1E-05 0.2 2.71001
0
Fugacity coefficients
CH4 C2H6 C3H8
#NAME? #NAME? #NAME?
Solver was used
to minimize this Unit conversion
residue by using
changing y2 spreadsheet
and P (bar). formula
residue P (Mpa)
#NAME? 0.4615723
#NAME? 0.576277958
#NAME? 0.749840961
#NAME? 0.904508579
#NAME? 1.043504895
#NAME? 1.169642603
#NAME? 1.285366718
#NAME? 1.392802428
#NAME? 1.493799925
#NAME? 1.589974651
#NAME? 1.682742686
#NAME? 1.773351385
#NAME? 1.862905533
#NAME? 1.952389319
#NAME? 2.042684455
#NAME? 2.134584698
#NAME? 2.228807025
#NAME? 2.325999609
#NAME? 2.426746711
#NAME? 2.531570513
#NAME? 2.618675346
Excellent agreement with the results of Horstmann et al. (2005).
Solver was used
to minimize this Unit conversion
residue by using
changing y2 spreadsheet
and P (bar). formula
residue P (kPa)
#NAME? 7.567268182
#NAME? 24.87601073
#NAME? 38.87115143
#NAME? 47.44563146
#NAME? 52.66844852
#NAME? 55.8227264
#NAME? 57.7159648
#NAME? 58.86380668
#NAME? 59.60041728
#NAME? 60.14579535
#NAME? 60.64746112
#NAME? 61.20667381
#NAME? 61.895169
#NAME? 62.76600033
#NAME? 63.86066007
#NAME? 65.21381234
#NAME? 66.85646187
#NAME? 68.81806144
#NAME? 71.12785036
#NAME? 73.81556896
#NAME? 76.25823848
Excellent agreement with the results of Horstmann et al. (2005).
These 2 columns were calculated with These 4 columns were calculated with array function psrkresv.
array function psrklnphiv.
ln phi 2 v gr/(RT) vapor hr/(RT) vapor sr/R vapor cpr/R vapor
#NAME? #NAME? #NAME? #NAME? #NAME?
CH4 C2H6 C3H8 Total
0.7 0.13 0.16999 3.91001
These columns were calculated with
spreadsheet formulas.
Ln(y1)+ln phi1 v Ln(y2)+ln phi2 v
#NAME? #NAME?
Physical properties from the Mattedi-Tavares-Castier (MTC) Equation of State
Reference:
Mattedi, S., Tavares, F. W., Castier, M., 2002. High pressure phase equilibrium calculations for hydrocarbon systems
using an equation of state based on the lattice fluid theory. Fluid Phase Equilibria 194, 599607.
Color convention: Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
Vapor pressure of Nitrogen
R (bar.cm3/(mol.K)) 83.14
Group 1
Vinf (cm3/mol) 20.204
Qa 3.347
B (Kelvin) 9.268
u00 (Kelvin) -152.118
Nitrogen 1 Group description of Nitrogen: 1 N2.
x T (K) P (bar) ln phi liquid
1 70 0.401930026 #NAME?
1 75 0.779210965 #NAME?
1 80 1.386555811 #NAME?
1 85 2.302455133 #NAME?
1 90 3.613114832 #NAME?
1 95 5.410298918 #NAME?
1 100 7.789508293 #NAME?
1 105 10.84833381 #NAME?
1 110 14.68526257 #NAME?
1 115 19.39858625 #NAME?
1 120 25.0856959 #NAME?
1 122 27.65477955 #NAME?
1 123 29.00533459 #NAME?
1 124 30.4 #NAME?
0
5
10
15
20
25
30
35
60 70 80 90 100 110 120 130
P
r
e
s
s
u
r
e

(
b
a
r
)

Speed of Sound in Nitrogen
R (bar.cm3/(mol.K)) 83.14
Group 1
Vinf (cm3/mol) 20.204
Qa 3.347
B (Kelvin) 9.268
u00 (Kelvin) -152.118
Nitrogen 1 Group description of Nitrogen: 1 N2.
Molar mass (g/mol) 28.013
Molar mass (kg/mol) 0.028013
Ideal gas cp coefficients
Spreadsheet
formula
x Temperature (K) Pespec (bar) cpig (J /(mol.K))
1 150 1.0132 2.97E+01
1 155 1.0132 2.97E+01
1 160 1.0132 2.97E+01
1 165 1.0132 2.96E+01
1 170 1.0132 2.96E+01
1 175 1.0132 2.96E+01
1 180 1.0132 2.96E+01
1 185 1.0132 2.95E+01
1 190 1.0132 2.95E+01
1 195 1.0132 2.95E+01
1 200 1.0132 2.95E+01
1 205 1.0132 2.95E+01
1 210 1.0132 2.95E+01
1 215 1.0132 2.95E+01
1 220 1.0132 2.94E+01
1 225 1.0132 2.94E+01
1 230 1.0132 2.94E+01
1 235 1.0132 2.94E+01
1 240 1.0132 2.94E+01
1 245 1.0132 2.94E+01
1 250 1.0132 2.94E+01
1 255 1.0132 2.94E+01
1 260 1.0132 2.94E+01
1 265 1.0132 2.94E+01
1 270 1.0132 2.94E+01
1 275 1.0132 2.94E+01
1 280 1.0132 2.94E+01
60 70 80 90 100 110 120 130
Temperature (K)
1 285 1.0132 2.94E+01
1 290 1.0132 2.94E+01
1 295 1.0132 2.94E+01
1 300 1.0132 2.95E+01
1 305 1.0132 2.95E+01
1 310 1.0132 2.95E+01
1 315 1.0132 2.95E+01
1 320 1.0132 2.95E+01
1 325 1.0132 2.95E+01
1 330 1.0132 2.95E+01
1 335 1.0132 2.96E+01
1 340 1.0132 2.96E+01
1 345 1.0132 2.96E+01
1 350 1.0132 2.96E+01
Comparison with other calculations and data from the literature.
Speed of Sound in Oxygen
R (bar.cm3/(mol.K)) 83.14
Group 1
Vinf (cm3/mol) 19.176
Qa 2.841
B (Kelvin) 17.594
u00 (Kelvin) -192.186
Oxygen 1 Group description of Oxygen: 1 O2.
200
220
240
260
280
300
320
340
360
380
400
100 150 200 250 300
S
p
e
e
d

o
f

s
o
u
n
d

(
m
/
s
)

Temperature (K)
Molar mass (g/mol) 31.999
Molar mass (kg/mol) 0.031999
Ideal gas cp coefficients
Spreadsheet
formula
x Temperature (K) Pespec (bar) cpig (J /(mol.K))
1 150 1.0132 28.466
1 155 1.0132 28.489
1 160 1.0132 28.513
1 165 1.0132 28.537
1 170 1.0132 28.562
1 175 1.0132 28.587
1 180 1.0132 28.613
1 185 1.0132 28.639
1 190 1.0132 28.667
1 195 1.0132 28.694
1 200 1.0132 28.722
1 205 1.0132 28.751
1 210 1.0132 28.781
1 215 1.0132 28.810
1 220 1.0132 28.841
1 225 1.0132 28.872
1 230 1.0132 28.903
1 235 1.0132 28.935
1 240 1.0132 28.968
1 245 1.0132 29.001
1 250 1.0132 29.034
1 255 1.0132 29.068
1 260 1.0132 29.102
1 265 1.0132 29.137
1 270 1.0132 29.172
1 275 1.0132 29.208
1 280 1.0132 29.244
1 285 1.0132 29.281
1 290 1.0132 29.318
1 295 1.0132 29.355
1 300 1.0132 29.393
1 305 1.0132 29.431
1 310 1.0132 29.469
1 315 1.0132 29.508
1 320 1.0132 29.548
1 325 1.0132 29.587
1 330 1.0132 29.627
1 335 1.0132 29.668
1 340 1.0132 29.709
1 345 1.0132 29.750
1 350 1.0132 29.791
1 355 1.0132 29.833
1 360 1.0132 29.875
1 365 1.0132 29.917
1 370 1.0132 29.959
1 375 1.0132 30.002
1 380 1.0132 30.045
1 385 1.0132 30.089
1 390 1.0132 30.132
1 395 1.0132 30.176
1 400 1.0132 30.221
Comparison with other calculations and data from the literature.
200
220
240
260
280
300
320
340
360
380
400
100 150 200 250 300 350 400
S
p
e
e
d

o
f

s
o
u
n
d

(
m
/
s
)

Temperature (K)
Mattedi, S., Tavares, F. W., Castier, M., 2002. High pressure phase equilibrium calculations for hydrocarbon systems
ln phi vapor difference in ln phi grrtl hrrtl srrl
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
130
1000
1100
1200
1300
1400
1500
1600
1700
1800
1900
2000
E
n
t
h
a
l
p
y

o
f

v
a
p
o
r
i
z
a
t
i
o
n

(
J
/
m
o
l
)

31.15 -1.36E-02 2.68E-05 -1.17E-09
These 4 columns were calculated with array function mtcsoundspeedv. These columns were calculated using spreadsheet formulas
rho (mol/cm3) dpdrho (bar/(mol/cm3)) cprr (K) dPdT (bar/K) rho (mol/m3)
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
130
1000
60 70 80 90 100 110 120 130
Temperature (K)
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
Comparison with other calculations and data from the literature.
350 400
28.11 -3.680E-06 1.746E-05 -1.065E-08
These 4 columns were calculated with array function mtcsoundspeedv. These columns were calculated using spreadsheet formulas
rho (mol/cm3) dpdrho (bar/(mol/cm3)) cprr (K) dPdT (bar/K) rho (mol/m3)
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
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#NAME? #NAME? #NAME? #NAME? #NAME?
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#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME?
Comparison with other calculations and data from the literature.
400 450
cprrl grrtv hrrtv srrv
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
These columns were calculated using spreadsheet formulas
dPdrho (Pa/(mol/m3)) cprr (K) dPdT (Pa/K) cp residual (J /(mol.K)
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
Comparison with other calculations and data from the literature.
These columns were calculated using spreadsheet formulas
dPdrho (Pa/(mol/m3)) cprr (K) dPdT (Pa/K) cp residual (J /(mol.K)
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
Comparison with other calculations and data from the literature.
cprrv hvaporization/(RT) hvaporization(J /mol)
#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
cp (J /(mol.K)) cv (J /(mol.K)) gamma=cp/cv sound speed (m/s)
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
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#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
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#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
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#NAME? #NAME? #NAME? #NAME?
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#NAME? #NAME? #NAME? #NAME?
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#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
cp (J /(mol.K)) cv (J /(mol.K)) gama=cp/cv sound speed (m/s)
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
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#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
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#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
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#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
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#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME?
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#NAME? #NAME? #NAME? #NAME?
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#NAME? #NAME? #NAME? #NAME?
Physical properties and phase equilibrium of petroleum fractions and lumps
Color convention: Cells such as this one are problem specifications.
Other numeric cells are results of calculations.
Bubble point of a mixture of carbon dioxide, n-hexane, and an oil fraction characterized by its normal boiling point and specific gravity
oil fraction Tb (K) SG
500 0.8045745 Specifed values of normal boiling point and specific gravity
R (bar.cm3/(mol.K)) 83.14
CO2 n-hexane oil fraction
Tc(K) 304.21 507.5 #NAME? Critical properties and acentric factor of the oil fraction computed with the correlations published by:
Pc(bar) 73.83 30.1 #NAME?
omega 0.2236 0.299 #NAME? Souahi, F. and H. Kaabeche, Oil & Gas Science and Technology Rev. IFP, Vol. 63 (2008), No. 2, pp. 229-237.
kij 0 0 0
0 0 0
0 0 0
T (K) 400
P(bar) 5
Mole fractions ln phi
CO2 n-hexane oil fraction CO2 n-hexane oil fraction CO2
Liquid 0.05 0.7 0.25 #NAME? #NAME? #NAME? #NAME?
Vapor 0.55 0.4 0.05 #NAME? #NAME? #NAME? #NAME?
delta #NAME?
delta ^ 2 #NAME?
Isothermal flash calculation for a mixture of carbon dioxide, n-hexane, and an oil fraction characterized by its normal boiling point and specific gravity
Mole numbers
CO2 n-hexane oil fraction Total
Total 0.8 0.79 0.9 2.49
Liquid 0.2 0.64 0.85 1.69
Vapor 0.6 0.15 0.05 0.8
T (K) 350
P(bar) 5
Mole fractions ln phi
CO2 n-hexane oil fraction CO2 n-hexane oil fraction CO2
Liquid 0.118343 0.3786982 0.50295858 #NAME? #NAME? #NAME? #NAME?
Vapor 0.75 0.1875 0.0625 #NAME? #NAME? #NAME? #NAME?
Bubble point of a mixture of carbon dioxide, n-hexane, and an oil fraction characterized by its normal boiling point and specific gravity
Critical properties and acentric factor of the oil fraction computed with the correlations published by:
Souahi, F. and H. Kaabeche, Oil & Gas Science and Technology Rev. IFP, Vol. 63 (2008), No. 2, pp. 229-237.
ln fugacity
n-hexane oil fraction
#NAME? #NAME?
#NAME? #NAME?
#NAME? #NAME? Difference between ln fugacity in the liquid and vapor phases
#NAME? #NAME? The values above raised to power 2 so that all are not negative.
sum delta^2 #NAME? Use solver to minimize this cell by changing the blue cells
To avoid numerical problems, in Solver, do the following:
a) add constraints to force that all unknowns (blue cells) are
than a small number: 1e-08, for example;
b) in the Solver options, choose "Automatic scaling".
Isothermal flash calculation for a mixture of carbon dioxide, n-hexane, and an oil fraction characterized by its normal boiling point and specific gravity
ln fugacity
n-hexane oil fraction delta G/(RT)
#NAME? #NAME? #NAME?
#NAME? #NAME? #NAME?
Total (liquid+vapor) #NAME? Use solver to minimize this cell by changing the blue cells
To avoid numerical problems, in Solver, do the following:
a) add constraints to force that all unknowns (blue cells) are
than a small number: 1e-08, for example;
b) in the Solver options, choose "Automatic scaling".
Use solver to minimize this cell by changing the blue cells
To avoid numerical problems, in Solver, do the following:
a) add constraints to force that all unknowns (blue cells) are
b) in the Solver options, choose "Automatic scaling".
IN PREPARATION
Azeotrope in the 2-propanol (1) + water (2) mixture
R (cal/(mol.K)) T(K)
1.987 353.15
2-propanol water
V (cm3/mol) 76.92 18.07
Binary interactions (cal/mol) 0.00 437.98
1238.00 0.00
Antoine A 16.6780 16.2887
Antoine B 3640.20 3816.44
Antoine C 53.54 46.13
Psat (kPa) 92.59223352 47.37568673
x1 x2
0 1
0.005 0.995
0.01 0.99
0.015 0.985
0.02 0.98
0.025 0.975
0.03 0.97
0.035 0.965
0.04 0.96
0.045 0.955
0.05 0.95
0.055 0.945
0.06 0.94
0.065 0.935
0.07 0.93
0.075 0.925
0.08 0.92
0.085 0.915
0.09 0.91
0.095 0.905
0.1 0.9
0.105 0.895
0.11 0.89
0.115 0.885
0.12 0.88
0.125 0.875
0.13 0.87
0.135 0.865
0.14 0.86
0.145 0.855
0.15 0.85
0.155 0.845
0.16 0.84
0.165 0.835
0.17 0.83
0.175 0.825
0.18 0.82
0.185 0.815
0.19 0.81
0.195 0.805
0.2 0.8
0.205 0.795
0.21 0.79
0.215 0.785
0.22 0.78
0.225 0.775
0.23 0.77
0.235 0.765
0.24 0.76
0.245 0.755
0.25 0.75
0.255 0.745
0.26 0.74
0.265 0.735
0.27 0.73
0.275 0.725
0.28 0.72
0.285 0.715
0.29 0.71
0.295 0.705
0.3 0.7
0.305 0.695
0.31 0.69
0.315 0.685
0.32 0.68
0.325 0.675
0.33 0.67
0.335 0.665
0.34 0.66
0.345 0.655
0.35 0.65
0.355 0.645
0.36 0.64
0.365 0.635
0.37 0.63
0.375 0.625
0.38 0.62
0.385 0.615
0.39 0.61
0.395 0.605
0.4 0.6
0.405 0.595
0.41 0.59
0.415 0.585
0.42 0.58
0.425 0.575
0.43 0.57
0.435 0.565
0.44 0.56
0.445 0.555
0.45 0.55
0.455 0.545
0.46 0.54
0.465 0.535
0.47 0.53
0.475 0.525
0.48 0.52
0.485 0.515
0.49 0.51
0.495 0.505
0.5 0.5
0.505 0.495
0.51 0.49
0.515 0.485
0.52 0.48
0.525 0.475
0.53 0.47
0.535 0.465
0.54 0.46
0.545 0.455
0.55 0.45
0.555 0.445
0.56 0.44
0.565 0.435
0.57 0.43
0.575 0.425
0.58 0.42
0.585 0.415
0.59 0.41
0.595 0.405
0.6 0.4
0.605 0.395
0.61 0.39
0.615 0.385
0.62 0.38
0.625 0.375
0.63 0.37
0.635 0.365
0.64 0.36
0.645 0.355
0.65 0.35
0.655 0.345
0.66 0.34
0.665 0.335
0.67 0.33
0.675 0.325
0.68 0.32
0.685 0.315
0.69 0.31
0.695 0.305
0.7 0.3
0.705 0.295
0.71 0.29
0.715 0.285
0.72 0.28
0.725 0.275
0.73 0.27
0.735 0.265
0.74 0.26
0.745 0.255
0.75 0.25
0.755 0.245
0.76 0.24
0.765 0.235
0.77 0.23
0.775 0.225
0.78 0.22
0.785 0.215
0.79 0.21
0.795 0.205
0.8 0.2
0.805 0.195
0.81 0.19
0.815 0.185
0.82 0.18
0.825 0.175
0.83 0.17
0.835 0.165
0.84 0.16
0.845 0.155
0.85 0.15
0.855 0.145
0.86 0.14
0.865 0.135
0.87 0.13
0.875 0.125
0.88 0.12
0.885 0.115
0.89 0.11
0.895 0.105
0.9 0.1
0.905 0.095
0.91 0.09
0.915 0.085
0.92 0.08
0.925 0.075
0.93 0.07
0.935 0.065
0.94 0.06
0.945 0.055
0.95 0.05
0.955 0.045
0.96 0.04
0.965 0.035
0.97 0.03
0.975 0.025
0.98 0.02
0.985 0.015
0.99 0.01
0.995 0.005
1 0
Solubility of palmitic acid in ethanol
Original reference
Calvo, Beatriz, I. Collado, and E.A. Cepeda
Solubilities of Palmitic Acid in Pure Solvents and Its Mixtures
J. Chem. Eng. Data, 2009, 54 (1), 64-68.
Mr. Mohammed Faraj Al Falahi and Mr. Mohammed Al Shekaili assisted in the preparation of this example.
A rigorous formula for solid solubilities in fluids is:
However, it is common to use the following simplified formula:
where the subscript "f" indicates fusion properties. This is the formula used here.
Activity coefficient calculations using the NRTL model.
Palmitic acid
delta hf (J/mol) 53711
Tf (K) 335.8
R (J /(mol.K))
8.314
Palmitic acid (1) ethanol (2)
0 0.3
alfa 0.3 0
0 -2111.4
Binary interactions (J /mol) 6427.06 0
Experimental Experimental Experimental Calculated Calculated
T (K) x1 x2 T (K) ln (gamma1)
292.85 0.0119 0.9881 290.3924945 #NAME?
297.25 0.02 0.98 296.1865817 #NAME?
301.65 0.0328 0.9672 301.5260899 #NAME?
304.05 0.0429 0.9571 304.2834487 #NAME?
306.55 0.0566 0.9434 306.9833923 #NAME?
310.25 0.086 0.914 310.7095628 #NAME?
312.05 0.1096 0.8904 312.6605303 #NAME?
315.45 0.1649 0.8351 315.6588288 #NAME?
317.95 0.2221 0.7779 317.7623953 #NAME?
321.05 0.3115 0.6885 320.370022 #NAME?
322.95 0.3768 0.6232 322.0895206 #NAME?
317.05 0.2053 0.7947 317.2012377 #NAME?
319.25 0.2513 0.7487 318.6683937 #NAME?
321.55 0.3241 0.6759 320.7089554 #NAME?
323.65 0.395 0.605 322.5560419 #NAME?
single operation.
VLE of acetone (1) + 2,3-butadione (2)
Original reference
Vapor-Liquid Equilibrium for Binary Systems of Diacetyl with Methanol and Acetone
Soni, M., D. Ramjugernath, and J.D. Raal
J. Chem. Eng. Data 2006, 51, 2083-2087
R (J /(mol.K))
8.314
alfa 0 0.3
0.3 0
0
0.05
0.1
0.15
0.2
0.25
0.3
0.35
0.4
0.45
280 290 300 310 320 330
L
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m
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f
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o
f

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a
c
i
d

Temperature (K)
Experimental
Calculated
Binary interactions (cal/mol) 0 -2724.817
3921.795 0
T(K) x1 x2 P1sat (kPa) P2sat (kPa)
323.15 0.754 0.246 81.65 22.77
lngamma1 lngamma2 gamma1 gamma2 P (kPa) y1
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
#NAME? #NAME? #NAME? #NAME? #NAME? #NAME?
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Mr. Mohammed Faraj Al Falahi and Mr. Mohammed Al Shekaili assisted in the preparation of this example.
Calculated Simplified solubility (Simplified solubility
ln (gamma1) equation equation)^2
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Use Solver to minimize this cell by changing the blue cells
In this way, the temperatures of all data points are found in a
single operation.
Experimental
Calculated
ln(gama1) ln(gama2) gama1 gama2 P (kPa) y1
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40
45
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55
60
65
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75
80
0 0.2 0.4 0.6 0.8
P

(
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P
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x1,y1
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0.8 1