A Benchmark Open-Source Implementation of COSMO-SAC

Ian H. Bell, Erik Mickoleit, Chieh Ming Hsieh, Shiang Tai Lin, Jadran Vrabec, Cornelia Breitkopf, Andreas Jäger

研究成果: 雜誌貢獻期刊論文同行評審

37 引文 斯高帕斯(Scopus)

摘要

The COSMO-SAC modeling approach has found wide application in science as well as in a range of industries due to its good predictive capabilities. While other models for liquid phases, as for example UNIFAC, are in general more accurate than COSMO-SAC, these models typically contain many adjustable parameters and can be limited in their applicability. In contrast, the COSMO-SAC model only contains a few universal parameters and subdivides the molecular surface area into charged segments that interact with each other. In recent years, additional improvements to the construction of the sigma profiles and evaluation of activity coefficients have been made. In this work, we present a comprehensive description of how to postprocess the results of a COSMO calculation through to the evaluation of thermodynamic properties. We also assembled a large database of COSMO files, consisting of 2261 compounds, freely available to academic and noncommercial users. We especially focus on the documentation of the implementation and provide the optimized source code in C++, wrappers in Python, and sample sigma profiles calculated from each approach, as well as tests and validation results. The misunderstandings in the literature relating to COSMO-SAC are described and corrected. The computational efficiency of the implementation is demonstrated.

原文???core.languages.en_GB???
頁(從 - 到)2635-2646
頁數12
期刊Journal of Chemical Theory and Computation
16
發行號4
DOIs
出版狀態已出版 - 14 4月 2020

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