How to Incorporate a User-Defined Component: Deep Eutectic Solvent in ChemCAD

Deep Eutectic Solvents (DES) are becoming increasingly popular in a variety of industrial and academic applications due to their tunable properties and low-cost production methods. If you need to incorporate a user-defined DES into ChemCAD, this guide will help you through the process, encompassing the essential steps of data regression.

Introduction to Deep Eutectic Solvents

Deep Eutectic Solvents are mixtures of low-melting-point compounds that form a liquid at a temperature below the melting points of either of the pure components. They are often used in catalysis, green chemistry, and in the separation and extraction processes. By adding a DES to ChemCAD, you can accurately model its behavior and interact with other compounds in your process.

Step-by-Step Guide to Regressing Data

Regressing data into the ChemCAD thermophysical component database allows you to use your experimental data to create a more accurate model of the component's properties. This procedure will guide you through the necessary steps.

Step 1: Accessing the Regression Tool

Within ChemCAD, navigate to Thermophysical Component Database > Component Property Regression. This will open the Select Regression Data Set dialog box.

The Select Regression Data Set dialog box lets you choose the specific component you wish to regress.

Step 2: Selecting the User-Added Component

After the Select Regression Data Set dialog box opens, you should see your user-added component listed. Select it and click on New. This will open the Edit Regression Set dialog box.

The Edit Regression Set dialog box allows you to specify the regression type and provide a descriptive name for your regression analysis.

Step 3: Specifying the Regression Type and Name

From the Regression Type dropdown, choose the appropriate method for your data. Enter a meaningful name for the regression set in the provided field. Click OK.

For the chosen regression type, a new dialog box will appear, prompting you to enter parameters specific to that type.

Step 4: Verifying and Entering Data

Once the parameters are verified, click OK to move on to the data entry phase. Here, you can input your experimental data points. Optionally, you can assign a weight to individual data points in the Weight_factor column to manually adjust the all data points have been entered, click OK to save the regression.

The regression data will now be displayed in the ChemCAD main window, with a corresponding graphical representation in another tab. This tab will show you how well the regression matches your experimental data.

Step 5: Review and Validation

Review the data and plot to ensure that the regression adequately represents your experimental results. If necessary, repeat the procedure until you achieve a satisfactory fit.

Once you are satisfied, apply the changes to existing simulations by selecting an option from the dialog box that appears.

Conclusion

By following these straightforward steps, you can integrate a user-defined component, such as a Deep Eutectic Solvent, into ChemCAD and ensure that your thermophysical properties are accurately modeled. This process not only enhances the accuracy of your simulations but also paves the way for more effective process design and optimization.

Keywords

Deep Eutectic Solvent, ChemCAD, Component Property Regression, Thermochemical Data, Experimental Data