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Case 4: Calculating thermodynamic properties on a

pure component or on a mixture

Getting started with

Simulis® Thermodynamics

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture

Thermodynamic properties and phase equilibrium calculations can be easily ran from

Simulis Thermodynamics specific interfaces. The user can also edit tables and charts and

export them in other documents

This document presents in details the different steps to follow in order to achieve these

types of calculation.

The following steps are described in this document

Step 1: Select the components

Step 2: Calculate properties on a pure component

Step 3: Calculate properties on a mixture

Step 4: Calculate a phase equilibrium

The example uses a mixture of Benzene, Toluene and o-Xylene.

Before studying this chapter, it is recommended to consult “Getting Started with Simulis Thermodynamic:

Use Case 1” that explains the process to follow to select a component and to define a thermodynamic

system.

Introduction

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture

1. Create the “Calculator” in

your Excel spreadsheet

2. Select the following component

- Benzene (CAS 71-43-2)

- Toluene (CAS 108-88-3)

- o-Xylene (CAS 95-47-6)

Refer to “Getting Started with

Simulis Thermodynamic –

Use case 1” for details on

these operations.

Step 1: Select the components

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture

Double click on the component you want

to analyze. Here, we chose the o-Xylene

The component description

window opens. It presents all the

properties that are available in

the database.

You can expand the different

categories in order to view the

details of the properties

Step 2: Calculate properties on a pure component

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture

Expand the folder “Temperature Dependent Properties”. When you select one

of the property, the standard chart appears on the right side of the window.

Parameters of the property are

defined in this part of the window.

You can also change the units, the

number of steps etc… After each

change, click on “Refresh” to

obtain the new values and charts.

The property can be visualized in

graphical or in value table format.

The formulation is also available.

Step 2: Calculate properties on a pure component

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture

1- For the mixture

used in this example,

we select the SRK-

MHV2-UNIFAC

thermodynamic

profile, in the pull-

down menu.

2- Click on

“Calculate” to open

the calculation

service window.

In order to calculate thermodynamic properties on the mixture, we need to

complete the thermodynamic system. To come back to the calculator definition

from the previous window, click on “Cancel”.

Step 3: Calculate properties on a mixture

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture

2- Select a property in the liste.

For example “Dynamic

viscosity”

1- This window allows you to choose

the type of calculation you will run

(properties or equilibrium).

Step 3: Calculate properties on a mixture

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture

1- Key in the condition of the

calculation:

Pressure: 1 atm

Temperature: from 20°C to 80°C

with steps of 1°C

Mixture composition (0.5% mol

in benzène, 0.1% mol in

toluène, “auto” for o-Xylène)

2- Click on “Calculate”

3- Switch to the “Results” tab

Step 3: Calculate properties on a mixture

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture

The values of dynamic liquid

viscosity of the mixture, within

the defined range (from 20°C to

80°C) are shown in this column.

Click on the “Chart” tab to

define the parameters of the

chart

You can copy the results

Step 3: Calculate properties on a mixture

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture

Follow the instructions to generate your chart.

1- Specify the title of your chart

3-Define the Y axis (here the

dynamic liquid viscosity)

2- Define the X axis (here

the temperature)

You can trace several curves

on the same chart. Simply

check the different properties

you wish to analyze.

Step 3: Calculate properties on a mixture

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture

The graph can be copied and

pasted in another document

Step 3: Calculate properties on a mixture

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture

2- Select “Equilibria

calculations”

1- In order to run equilibrium calculation on the

mixture, come back to the calculation services

window by closing the other windows.

3- The window shows the

list of properties you can

calculate.

Choose the one you want to

calculate, here it is the

“Flash at given temperature

and pressure”

Step 4: Calculate a phase equilibrium

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture

2- Click on “Calculate”

3- Switch to the “Results” tab

1- Key in the condition of the

calculation:

Pressure: 1 atm

Temperature: from 115°C to

130°C with steps of 1°C

Mixture composition (0.1%

mol benzène, 0.5% mol

toluène, “auto” for o-Xylène)

Step 4: Calculate a phase equilibrium

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture

Results are shown in

table format

You can copy the results.

Several option for tracing charts

are available. To define the

parameters of the graph, click

on the “plot the points’.

Step 4: Calculate a phase equilibrium

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture

Follow the Wizard instructions

1- Define the parameters of your graph

by selecting Temperature as X axis and

vapor ratio as Y axis.

2- Click on ‘Next’ then

“Plot”

Step 4: Calculate a phase equilibrium

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture

The curve appears in a new window

The graph can be copied and

pasted in another document or

printed.

Step 4: Calculate a phase equilibrium

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture

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