Configure the HF hexamer Fluid Type in AVEVA Process Simulation

The hexamerization calculations for HF fluids rely heavily on the proper configuration of the Fluid Type in AVEVA Process Simulation. The Fluid Type can use any of the available liquid activity coefficient (LACT) System methods, but you must provide a reaction submodel and override the default thermodynamic data with HF thermodynamic data that accounts for the self-association of HF.

We provide the custom HF thermodynamic library as part of the AVEVA Process Simulation installation. You can use this thermodynamic library to add the thermodynamic data for the HF hexamer to your Fluid Type. It contains all the required thermodynamic data to support the LACT methods for the HF monomer (HF) and HF hexamer (HF6) components.

If you have your own thermodynamic data for the HF hexamer, you can use the controls on the Method Data section of the Fluid Editor to override the data from the HF thermodynamic library. However, these changes apply only to the Fluid Type and do not propagate back to the thermodynamic library. If you want to use your own HF thermodynamic data in multiple Fluid Types and simulations, we recommend that you customize the HF thermodynamic library instead of overriding the thermodynamic data for each Fluid Type. See Customize the HF thermodynamic library for more information.

The example HF Fluid Type in the Fluids Library illustrates how you can configure your Fluid Type to use a reaction submodel and a custom thermodynamic library with the required HF thermodynamic data.

Configure an HF hexamer Fluid Type

1. Open the Fluid Type in the Fluid Editor.

2. Configure the Fluid Type as you normally would, and ensure that you override the default thermodynamic data by doing the following:

   1. If your custom HF thermodynamic library contains binary interaction data, in the System section, in the Binary Interaction Banks area, select Expand, and then add the associated data bank from your custom HF thermodynamic library to the list of selected banks.

   2. In the Pure Component Property Override Data Bank box, enter the name of the PURECOMP data bank from your custom HF thermodynamic library.

      In the example HF Fluid Type, this is the HF:BASE data bank.

      

   3. In the Equilibrium Options section, select the Use Henry's Law checkbox.

   4. In the Henry's Law Data Banks area, select Expand, and then add the HENRY data bank from your custom HF thermodynamic library to the Selected Henrys Banks list.

      In the example HF Fluid Type, this is the HF:HEX data bank.

      

   See Configure a Fluid Type for more information.

3. In the Component List section, in the Add Component list, select the PURECOMP data bank from your custom HF thermodynamic library.

4. In the Add Component box, enter the name of the HF hexamer component from your custom HF thermodynamic library, and then press Enter.

   In the example HF Fluid Type, this component is HF6.

5. Repeat step 4 for all other components in your custom HF thermodynamic library.

   In the example HF Fluid Type, this includes only the HF monomer component (HF).

   

6. In the table of components, in the H Solute column, select the checkbox for the HF hexamer component.

7. In the Method Data section, on the Henry tab, set a large Henry's constant for all binary pairs that include the HF hexamer component. This makes the concentration of HF hexamer in the liquid phase small.

   In the example HF Fluid Type, we do this by setting a large value (15,000) for c1.

   

8. In the Models section, in the Reaction box, enter the name of the reaction submodel that contains the reaction equilibrium calculations for the conversion reaction between the monomer and the hexamer.

   

   You can use the RXHF reaction submodel from the Fluids Library if you do not have your own reaction submodel. See Reaction submodel for HF hexamerization for more information.