fitting parameters for activity coeff mixing rules #291
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Hello =] Is there a way to fit the parameters for an activity coefficient-based mixing rule? I want to model some systems with Peng-Robinson using the Huron-Vidal mixing rules, but want to fit the parameters in the HV mixing rule to experimental data. I am aware of your example notebook on parameter estimation, but I'm not quite sure what I would have to put in the |
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Hi Sonja, This is a really good question and one we didn't think of when making the examples. In short, it is possible to modify the activity coefficient model parameters in a GE mixing rule. When Clapeyron fits parameters, it goes through all parameters in the model struct, including the submodels, looking for parameters whose name matches those specified in |
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Cool thanks, I'll have a look. |
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Hi Sonja,
This is a really good question and one we didn't think of when making the examples. In short, it is possible to modify the activity coefficient model parameters in a GE mixing rule. When Clapeyron fits parameters, it goes through all parameters in the model struct, including the submodels, looking for parameters whose name matches those specified in
toestimate. The only thing to be careful of is that none of the other submodels have parameters with the same name. I've updated the notebook to show how to do this.