Accurate pre-calculation of limiting activity coefficients by COSMO-RS with molecular-class based parameterization

@inproceedings{Franke2013AccuratePO,
  title={Accurate pre-calculation of limiting activity coefficients by COSMO-RS with molecular-class based parameterization},
  author={Robert Franke and Bernd Hannebauer and Sebastian Jung},
  year={2013}
}
Abstract The COSMO-RS method allows mixed-phase thermodynamic parameters to be calculated from quantum-chemically determined surface screening charge-density distributions. For this method we shall present and discuss a parameterization for alkanes and olefins in alcohols, which are important classes of molecules in industrial application. As we were able to demonstrate, the accuracy of predicting from a specialized parameterization can be significantly better than that from a universal… CONTINUE READING

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