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Main Title: A Benchmark Open-Source Implementation of COSMO-SAC
Author(s): Bell, Ian H.
Mickoleit, Erik
Hsieh, Chieh-Ming
Lin, Shiang-Tai
Vrabec, Jadran
Breitkopf, Cornelia
Jäger, Andreas
Type: Article
Abstract: 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.
Subject(s): benchmarking
open source
computational chemistry
Issue Date: 14-Feb-2020
Date Available: 27-Apr-2020
Language Code: en
DDC Class: 540 Chemie und zugeordnete Wissenschaften
006 Spezielle Computerverfahren
Journal Title: Journal of Chemical Theory and Computation
Publisher: American Chemical Society (ACS)
Volume: 16
Issue: 4
Publisher DOI: 10.1021/acs.jctc.9b01016
Page Start: 2635
Page End: 2646
EISSN: 1549-9626
ISSN: 1549-9618
TU Affiliation(s): Fak. 3 Prozesswissenschaften » Inst. Prozess- und Verfahrenstechnik » FG Thermodynamik und Thermische Verfahrenstechnik
Appears in Collections:Technische Universität Berlin » Publications

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