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

Transcription

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

2 Introduction 2 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

3 Step 1: Creating a Simulis object in a spreadsheet 3 2. Click on the Insert menu 1. Go to the Add-Ins tab 3. Select Simulis Calculator object

4 Step 1: Creating a Simulis object in a spreadsheet 4 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.

5 Step 2: Managing the unit system 5 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.

6 Step 2: Managing the unit system 6 You can select predefined unit systems or customize your unit system, quantity per quantity, with the scroll down menu. Both input and output unit systems can be customized. You can also choose different unit systems for the input and for the output

7 Step 3: Selecting your compounds 7 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

8 Step 3: Selecting your compounds 8 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"

9 Step 3: Selecting your compounds 9 3. Click on the Search button to get the list of compounds that match your criteria 4. The search results are shown in this area. 2. You have access to multiple search criteria 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

10 Step 3: Selecting your compounds 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

11 Step 3: Selecting your compounds Right-clicking on the compound will give you access to options to manage the list of compounds 1. Repeat the sequence for the other compounds

12 Step 4: Selecting the thermodynamic model 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

13 Step 4: Selecting the thermodynamic model Click on the Binaries tab to enter the binaries search window 2. Click here for binaries interaction coefficients automatic search 3. Results are shown here 4. Click on OK to validate your inputs and return to MS Excel

14 Step 5: Building functions in the spreadsheet Insert a function 1. Select a cell 3. Choose the Simulis Calculator set of functions 5. Click on OK to enter the function arguments window 4. Select the desired function

15 Step 5: Building functions in the spreadsheet 15 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) 2. Select the compound index number in the list you built (eg: 1 is water, 2 is ethanol) 3. Click on OK to validate

16 Step 5: Building functions in the spreadsheet The results of the first function appear on your spreadsheet 2. Follow the same steps to display the appropriate unit names of your system

17 Step 5: Building functions in the spreadsheet 17 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 3. Select the flash TP function in the Simulis Calculator functions list 4. Press OK to enter the function argument window

18 Step 5: Building functions in the spreadsheet 18 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)

19 Step 5: Building functions in the spreadsheet 19 Results appear directly in the spreadsheet

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