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usnistgov / COSMOSAC

A Benchmark Implementation of COSMO-SAC
MIT License
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activity coefficients for several concentrations of mixture #22

Closed mrk1414 closed 1 year ago

mrk1414 commented 2 years ago

I would like to determine the activity coefficients of some given pair of liquids for several concentration values, e.g., 0.001, 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9 and 0.999.

Is there a way to do it within your package?

ianhbell commented 2 years ago

Have you seen the easy_COSMOSAC.py script? It simplifies the calling, and allows for arbitrary composition. Also, the scripts here do too: https://github.com/usnistgov/COSMOSAC/blob/master/COSMO-SAC.ipynb