simple thermodynamic example - simulis thermodynamics from prosim

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Case 1: Building a water and ethanol flash TP

calculation function in Excel

Getting started with

Simulis® Thermodynamics

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Getting started with Simulis Thermodynamics: Case 1: Building a water - ethanol flash TP calculation function within Excel

www.prosim.net© 2007 ProSim S.A. All rights reserved.

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:

Step 1: Creating a Simulis object in a spreadsheet

Step 2: Managing the unit system

Step 3: Selecting the compounds

Step 4: Selecting the thermodynamic model

Step 5: Building functions in the spreadsheet

Introduction

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2. Click on the “Insert” menu

3. Select “Simulis Calculator” object


1. Go to the “Add-Ins” tab

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1. Select cells range to insert the

Simulis Calculator object

2. Click on “OK”

…a new Simulis Calculator

object is created….

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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1. You can access the contextual menu

through the main menu button or with a

right click of the mouse on the “Simulis

Calculator” object

2. Select “Edit the input unit system” to

customize the input system.


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…or customize your unit

system, quantity per quantity,

with the scroll down menu.

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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Select “Edit” in the Simulis toolbar,

then choose the object you want to

edit…

…or right click on the Simulis

Calculator object to access the

scroll down menu, then select

“Edit the Calculator”

Step 3: Selecting your compounds

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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"

To create your own

compounds, click on

"Add a new compound"


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2. You have access

to multiple search

criteria

3. Click on the Search button to get the

list of compounds that match your

criteria

1. Select the compounds server(s) (databases

or packages) available in which you wish to

search the compounds

4. The search results are

shown in this area.

You can run multiple

searches without closing

this windows


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1. Double click to add the compound to your final

selection, on which you will run the calculations

2. The selected

compounds are

listed in this area

3. Click on "Close" to end the

compounds selection process


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1. Repeat the sequence for

the other compounds

2. Right-clicking on the compound will

give you access to options to manage the

list of compounds


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1. Click on the “Model” tab to

enter the thermodynamic

models editor 2. Select the Thermodynamic profile

3. Adjust the different

parameters calculation

methods according to your

system, when necessary


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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

1. Click on the “Binaries” tab to enter the

binaries search window

3. Results are shown here


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1. Select a cell

2. Insert a function

5. Click on “OK” to

enter the function

arguments window

4. Select the desired function

3. Choose the Simulis

Calculator set of

functions


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1. Select the Simulis object in the

spreadsheet (enter the name of the

object)

3. Click on “OK” to validate

This function enables you to edit the names of the compounds

of your system in the spreadsheet

2. Select the compound index

number in the list you built (eg: 1 is

water, 2 is ethanol)


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1. The results of the first function appear on

your spreadsheet

2. Follow the same steps to display the

appropriate unit names of your system


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2. Insert the function

1. Select the range of cells where

the results will be shown

3. Select the flash TP function in

the Simulis Calculator functions

list

4. Press “OK” to enter the

function argument window

The creation of the flash function will

follow the same process


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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).

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)


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