Dear Scientists,
Is there any specific method to calculate the energy interaction parameter between two molecule/functional group of UNIFAC without considering the experimental data?
How one can assess the quality of the new parameter which is not obtained empirically?
@ Rasoul
You can use molecular simulation data to generate binary interaction parameters. See,
Article Predicting NRTL Binary Interaction Parameters from Molecular...
Javad,
Thank you for the quick answer !!
As you are aware, the interaction parameter of the NRTL model is calculated based on the local cell with different central molecules affected by the neighboring molecule type. Is this concept extendable to the UNIFAC group contribution energy interaction parameter? Can I use the very same parameter in both models?
Dear Raoul,
the typical procedure to get parameters of newly (user-) defined functional groups of UNIFAC is fitting them to either real experimental data or to molecular simulation results. The latter can be regarded as pseudo-experiments. I am not aware of ab-initio methods specific for UNIFAC interaction parameters.
Best regards
Thomas
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