What’s New in ChemSepTM 8.

2
March 2020
Harry Kooijman and Ross Taylor

The following features were added:

• Automatic loading of thermodynamic model parameters while loading
components / changing models thereby simplifying the setting up a new
simulation or CAPE-OPEN Property Package (COPP)
• A new property diagram option that can show any physical property as
function of temperature, pressure, or composition
• Expander and compressor operations (as well as other flash types that
include entropy)
• Use of multiple condensers / reboilers for Dividing Wall Columns (DWC)
• Calculation of Total Annualized Cost on flowsheet level

Automated Loading of Model Parameters

To facilitate a quicker setup of a new simulation, we added the automated
loading of Binary Interaction Parameters (BIPs) for activity coefficient models,
Equations of State, and Group Contribution methods. It is activated by default
in the new version 8v2 but can optionally be switched off with the check box in
the Components panel under Tools & Interface Settings:

Settings are loaded from the configuration file chemsep.cnf that each user has
in the C:\users\user.name\Application Data\ChemSep folder. When we now load
Water, Ethanol, and Acetone as components and select DECHEMA as K-value
model, a switch in activity coefficient model automatically reloads the
respective BIPs for these components from the appropriate libraries.

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Selection of Wilson activity model gives for the binary interaction parameters:

A switch to the UNIQUAC automatically reloads the BIPs:

And a switch to NRTL reloads the parameters once more:

Similarly, selecting Modified UNIFAC loads the Group Interaction Parameters:

(note that the GIPs are always loaded automatically irrespective of the checkbox)

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Binary Property Diagrams
To validate the modeling of physical properties we added the ability to generate
a physical property diagram which allow a quick model comparison with available
experimental data. One or two properties can be compared in one go. For
example, plotting both the liquid density and viscosity for the Acetone/Ethanol
system as function of composition is simple:

Clicking the property selection box for property A or B shows the list of available
physical and thermodynamic properties that can be displayed: Vapor or liquid
molar mass, density, viscosity, thermal conductivity, and heat capacity or the
surface tension. Thermodynamic properties such as K-values, activity
coefficients, fugacity coefficients, vapor pressures, Henry coefficient, volumes,
enthalpies, and entropies also can be plotted. The plot can be done at constant
{T,p} over a specified composition range, or at constant composition over a

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specifed temperature or pressure range. Alternatively, the properties can be
computed at VLE conditions at a fixed p or T. Note that to get the liquid densities
accurate for this system, we need to select the component density to predicted
from the pure component T correlation model and the Mixture model to Amagat’s
law:

The data points shown in the diagram come from the literature. The data were
entered in the comments panel of the sep-file as follows:

# I.-C.Wei, R.L. Rowley, J.Chem.Eng.Data, 29(3), 332-335, 1984

# 1 Acetone 2 Ethanol T=298.15K P=101.325kPa
# X Liq.Density
xA
0.0000 785.2
0.1163 785.6
0.2030 785.7
0.3396 785.6
0.4016 785.8
0.5058 785.5
0.5437 785.5
0.7084 785.2
0.8097 784.9
1.0000 784.4
~

# J. B. Irving, "Viscosity of binary liquid mixtures, a survey of mixture equations",

# NEL Report 630, National Eng Lab, East Kilbride, UK, 1977.
# X Liq.Viscosity
xB
1.000 0.349
0.900 0.362
0.800 0.383
0.700 0.412
0.600 0.455
0.500 0.504
0.400 0.579
0.300 0.671
0.200 0.792
0.100 0.950
0.000 1.180

This facilities easy import using the file button on the “data” panel. Note that
there are two sets, one for property A which is the liquid density (in blue, using
the left axis). This is indicated by the keyword “xA”. The data for the second
property B is liquid viscosity (in red, using right axis) and starts with the keyword
“xB” (indicated there will be pairs of mole fractions and viscosities). Data sets are
separated by “~”.
After selecting the right order of the components and the temperature and
pressure, values are computed and plotted by clicking the [Calculate] button.
Adjustment to the axis were made on the “settings” panel. The color and
property of the lines and symbols can be selected on that panel as well. When
done, the diagram can be copied to be pasted in a text or presentation.

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Expander & Compressors
The range of flash operations available in ChemSep has been extended to now
include expanders and compressors as to be able to make use of ChemSep to
perform flash calculations for the isentropic type of operations in flowsheets.
These type of unit operations typically operate in the single (gas) phase regions
and so do not separate phases. However, since ChemSep flash calculations
always report two-phases, we need both a vapor and a liquid product stream:

For example we can now compute the resulting temperature and physical
properties for a 50-50mol% gas mixture of Acetone-Ethanol of 100 C that is
compressed with a 75% isentropic efficiency from 1.1 to 2.0 bar:

Stream Feed1 Top Bottom

Pressure (bar) 1.1 2.0 2.0

Vapour fraction (-) 1.0 1.0 0.0
Temperature (C) 100.0 131.0 131.0
Enthalpy (kJ/kmol) 5706 8329 0.0
Entropy (J/kmol/K) 21854 23511 -40440

Total molar flow (mol/s) 1000.0 1000.0 0.0

Total mass flow (kg/s) 52.1 52.1 0.0
Vapour std.vol.flow (NCMD) 1.94e+6 1.94e+6

Mole flows (mol/s)

Acetone 500.0 500.0 0.0
Ethanol 500.0 500.0 0.0

Vapour:
Mole weight (kg/kmol) 52.07 52.07
Density (kg/m3) 1.846 3.1
Std.density (kg/m3) 2.198 2.1981
Viscosity (cP) 0.01026 0.01109
Heat capacity (J/kmol/K) 82163 87116
Thermal cond. (J/s/m/K) 0.02020 0.02351

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DWCs with extra Condensers and Reboilers
Extractive distillation processes can be simplified when the extractive column is
combined with the solvent recovery into one column shell by using a dividing
wall. Frequently this provides also significant economic benefits. An example of
such an operation looks like this:

Note that in COCO flowsheets the wall and stage configurations are visualized on
the column icons e.g. as seen below for various DWC arrangement for the
separation of the ternary DiMethylEther / Water / Methanol mixture:

where the Methanol is recycled to the reactor inlet. Each extra condenser and
extra reboiler gives the column an extra product stream and set of specifications.

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Calculation of Total Annualized Cost
The Rating panel in ChemSep includes improved cost calculation accounting for
different levels of heating and/or cooling. That is, the different steam levels for
reboilers and refrigerants for the condenser. The key parameters to computes
the Total Annualized Cost (TAC) are calculated based on the uptime, cost index,
general fuel price and materials of construction, all of which can defined as
shown below:

The resulting TAC can now also can used in the Parametric Studies to plot the
cost as function of the reflux ratio, or any operating parameters e.g. the column
pressure, or the column configuration e.g. the number of stages.

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The TAC can also be selected as a CAPE-OPEN parameter and exported to a
flowsheet. To do this select the CAPE-OPEN panel and assign the TAC as output
parameter:

After which the TAC becomes visible as CAPE-OPEN parameter:

Now we can add an additional (information) port which we assign to the TAC:

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On the flowsheet we add an information stream and hook it up to the TAC port. In
that manner we can add all the TAC’s for the various pieces of equipment in a
flowsheet and compute an overall TAC, see the example for the Extractive
Distillation of the azeotropic DMC/Methanol mixtures on our web site:
http://chemsep.org/downloads/data/MeOH-DMC_ChERD127p189.fsd

Note that we computed the TAC values for the heat exchangers by using sub-
flowsheets as to maintain readability.

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Fitting multiple VLE data sets
When VLE data is entered in multiple sets on the comments section and
separated with ~, then these multiple data sets can also be automatically
imported on the data panel of the binary phase diagram. The keywords c1= and
c2= followed by the CAS numbers of the respective compounds enables the
simultaneous fitting of systems with different components:

ref=ChERD127p189
c1=616-38-6
c2=119-36-8
title=DMC + Methyl salicylate
Txy@p=101.3kPa
494.3 0 0
463.3 0.043 0.522
455.7 0.06 0.62
448.6 0.077 0.693
441.9 0.096 0.753
438.7 0.106 0.778
433.3 0.125 0.816
420.2 0.183 0.888
412.1 0.231 0.921
406.3 0.273 0.94
402.0 0.309 0.952
395.4 0.374 0.967
390.4 0.433 0.976
382.7 0.547 0.986
375.0 0.696 0.994
373.9 0.72 0.994
371.4 0.77 0.996
368.9 0.828 0.997
366.8 0.886 0.998
365.4 0.934 0.999
363.1 1 1
~

ref=ChERD127p189
c1=67-56-1
c2=119-36-8
title=MeOH + Methyl salicylate
Txy@p=101.3kPa
494.3 0 0
427.5 0.024 0.832
402.2 0.052 0.925
391.3 0.072 0.947
375.3 0.128 0.978
371.1 0.156 0.98
365.5 0.204 0.987
361.1 0.264 0.99
357.5 0.336 0.992
355.2 0.396 0.994
352.2 0.472 0.995
351.4 0.496 0.996
350.2 0.532 0.996
348.7 0.58 0.997
346.5 0.656 0.998
345.1 0.708 0.998
342.6 0.8 0.998
342.2 0.816 0.998
339.6 0.92 0.999
338.7 0.952 0.999
337.8 1 1
~

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Note that the keywords Txy and pxy indicate the type of VLE data. They are
followed by the conditions at which the data were measured; e.g.
Txy@p=101.3kPa states that the measurements were obtained at a constant
pressure of one atmosphere. For measurements at equal pressure we use, for
example, pxy@T=30C to indicate data measured at 30 degrees Celcius. Note
that the units of measure are optional and in the above data the default
temperature units was set to Kelvin. To enable the selection of a data-set we
need to assign a title. It is possible to enter dozens of data-sets, which facilitates
the fitting of group interaction parameters. Optional keywords are “ref=” and
“url=” that in the future will be used to enable linking to original sources and
documentation.

After all the data sets were entered and imported, each individual data sets can
be selected for plotting by using the data pull down menu on the data panel:

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After the selection of the data the VLE can be computed and plotted by pressing
the Calculate button:

Clicking the right mouse button enables changing the graph settings directly
without having to switch to the settings panel. We can plot Txy or pxy for
multiple conditions but only for one system of compounds. However, it is possible
to export a plot to file and to then import it again over plot with a different
system. For this we need to ensure the T or p ranges are set to cover the same
range so as to ensure that the axes properly align.

Miscellaneous Updates
Version 8.2 includes many small improvements such as:
• PPR78 equation of state
• Improved prediction methods for petroleum fractions
• Bug fixes in the automated assignment of key compounds for the McCabe-
Thiele diagrams
• Bug fixes in the parametric study
• Bug fixes liquid Cp & viscosity errors for supercritical compounds
• Bug fixes for handling Group Contribution Methods

Availability
As always, ChemSep Lite is available free from http://chemsep.com.

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