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usnistgov / COSMOSAC

A Benchmark Implementation of COSMO-SAC
MIT License
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Calculation of activity coefficients for mixed systems containg ionic liquids #13

Open GangqiangYu opened 3 years ago

GangqiangYu commented 3 years ago

Dear Prof. Bell I want to know that the three COSMO-SAC models (i.e., COSMO-SAC-2002, COSMO-SAC -2010 and COSMO-SAC-dsp ) in the open source C++ and python implementation provide you whether can be directly used to predict the activity coefficients for mixed systems containg ionic liquids, without adding extra the Pitzer-Debye-Huckel term.

ianhbell commented 3 years ago

Well, if I am not mistaken, yes you can certainly predict activity coefficients. But there is a big difference between predicting values and predicting accurate values. I think that is likely to be the issue. I think you could predict activity coefficients without Pitzer-Debye-Huckel but they would likely be quite erroneous. But you'd only know by comparison with experimental data.

GangqiangYu commented 3 years ago

Thank you very much for your positive reply! I will try it to make a comparison between predicting values and experimental data.