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Getting started with
Simulis® Thermodynamics
Case 1: Building a water and ethanol flash TP
calculation function in Excel
© 2014 ProSim S.A. All rights reserved.
2
Introduction
This document presents the different steps to follow in order to
calculate a flash at a fixed temperature and pressure for a
mixture of water and ethanol, in a Excel spreadsheet.
The steps are the following:
1:
2:
3:
4:
5:
Creating a Simulis object in a spreadsheet
Managing the unit system
Selecting the compounds
Selecting the thermodynamic model
Building functions in the spreadsheet
Getting started with Simulis Thermodynamics: Case 1: Building a water - ethanol flash TP calculation function within Excel
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Step
Step
Step
Step
Step
Step 1: Creating a Simulis object in a
spreadsheet
1. Go to the “Add-Ins” tab
3. Select “Simulis Calculator” object
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2. Click on the “Insert” menu
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Step 1: Creating a Simulis object in a
spreadsheet
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1. Select cells range to insert the
Simulis Calculator object
2. Click on “OK”
 You can insert multiple Simulis objects
(Calculators or other Simulis objects)
in the same spreadsheet.
 When selecting the cells, you choose
the size and shape of your Simulis
object.
 You can also select the cells first, then
insert the Simulis object.
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…a new Simulis Calculator
object is created….
Step 2: Managing the unit system
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1. You can access the contextual menu
through the main menu button or with a
right click of the mouse on the “Simulis
2. Select “Edit the input unit system” to
customize the input system.
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Calculator” object
Step 2: Managing the unit system
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You can select predefined unit
systems…


Both input and output unit
systems can be customized.
You can also choose different
unit systems for the input and
for the output
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…or customize your unit
system, quantity per quantity,
with the scroll down menu.
Step 3: Selecting your compounds
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…or right click on the Simulis
Calculator object to access the
scroll down menu, then select
“Edit the Calculator”
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Select “Edit” in the Simulis toolbar,
then choose the object you want to
edit…
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To create your own
compounds, click on
"Add a new compound"
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You can add compounds for which properties are
available in the databases you installed. To do so,
click on “Select compounds"
3. Click on the Search button to get the
list of compounds that match your
criteria
9
4. The search results are
shown in this area.
1. Select the compounds server(s) (databases
or packages) available in which you wish to
search the compounds
You can run multiple
searches without closing
this windows
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2. You have access
to multiple search
criteria
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1. Double click to add the compound to your final
selection, on which you will run the calculations
3. Click on "Close" to end the
compounds selection process
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2. The selected
compounds are
listed in this area
1. Repeat the sequence for
the other compounds
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2. Right-clicking on the compound will
give you access to options to manage the
list of compounds
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Step 4: Selecting the thermodynamic
model
1. Click on the “Model” tab to
enter the thermodynamic
models editor
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2. Select the Thermodynamic profile
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3. Adjust the different
parameters calculation
methods according to your
system, when necessary
Step 4: Selecting the thermodynamic
model
1. Click on the “Binaries” tab to enter the
binaries search window
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2. Click here for binaries interaction
coefficients automatic search
4. Click on “OK” to
validate your inputs and
return to MS Excel
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3. Results are shown here
Step 5: Building functions in the
spreadsheet
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2. Insert a function
1. Select a cell
5. Click on “OK” to
enter the function
arguments window
4. Select the desired function
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3. Choose the Simulis
Calculator set of
functions
spreadsheet
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This function enables you to edit the names of the compounds
of your system in the spreadsheet
1. Select the Simulis object in the
spreadsheet (enter the name of the
object)
3. Click on “OK” to validate
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2. Select the compound index
number in the list you built (eg: 1 is
water, 2 is ethanol)
spreadsheet
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1. The results of the first function appear on
your spreadsheet
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2. Follow the same steps to display the
appropriate unit names of your system
spreadsheet
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The creation of the flash function will
follow the same process
1. Select the range of cells where
the results will be shown
2. Insert the function
4. Press “OK” to enter the
function argument window
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3. Select the flash TP function in
the Simulis Calculator functions
list
spreadsheet
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The function will return mass or
molar composition of the liquid
(xl), and vapor (yv) phases, and
the equilibrium constants (ki) for
all compounds (in our case, we
will get six values).
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Key in the function parameters
and press simultaneously
Ctrl+Shift+Enter to return a
vector in the results cells you
selected (see user’s guide)
spreadsheet
19
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Results appear directly in the spreadsheet
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ProSim SA
51, rue Ampère
Immeuble Stratège A
F-31670 Labège Cedex
France
www.prosim.net
Phone: +1 215 600 3760
[email protected]
www.prosim.net
Phone: +33 (0) 5 62 88 24 30
ProSim, Inc.
325 Chestnut Street, Suite 800
Philadelphia, PA 19106
U.S.A.

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