A Benchmark Open-Source Implementation of COSMO-SAC

dc.contributor.authorBell, Ian H.
dc.contributor.authorMickoleit, Erik
dc.contributor.authorHsieh, Chieh-Ming
dc.contributor.authorLin, Shiang-Tai
dc.contributor.authorVrabec, Jadran
dc.contributor.authorBreitkopf, Cornelia
dc.contributor.authorJäger, Andreas
dc.date.accessioned2020-04-27T15:17:18Z
dc.date.available2020-04-27T15:17:18Z
dc.date.issued2020-02-14
dc.description.abstractThe 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.en
dc.identifier.eissn1549-9626
dc.identifier.issn1549-9618
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/11028
dc.identifier.urihttp://dx.doi.org/10.14279/depositonce-9916
dc.language.isoenen
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subject.ddc540 Chemie und zugeordnete Wissenschaftende
dc.subject.ddc006 Spezielle Computerverfahrende
dc.subject.otherbenchmarkingen
dc.subject.otheropen sourceen
dc.subject.otherCOSMO-SACen
dc.subject.othercomputational chemistryen
dc.subject.otherefficiencyen
dc.titleA Benchmark Open-Source Implementation of COSMO-SACen
dc.typeArticleen
dc.type.versionacceptedVersionen
dcterms.bibliographicCitation.doi10.1021/acs.jctc.9b01016en
dcterms.bibliographicCitation.issue4en
dcterms.bibliographicCitation.journaltitleJournal of Chemical Theory and Computationen
dcterms.bibliographicCitation.originalpublishernameAmerican Chemical Society (ACS)en
dcterms.bibliographicCitation.originalpublisherplaceColumbus, Ohioen
dcterms.bibliographicCitation.pageend2646en
dcterms.bibliographicCitation.pagestart2635en
dcterms.bibliographicCitation.volume16en
tub.accessrights.dnbdomain*
tub.affiliationFak. 3 Prozesswissenschaften>Inst. Prozess- und Verfahrenstechnik>FG Thermodynamik und Thermische Verfahrenstechnikde
tub.affiliation.facultyFak. 3 Prozesswissenschaftende
tub.affiliation.groupFG Thermodynamik und Thermische Verfahrenstechnikde
tub.affiliation.instituteInst. Prozess- und Verfahrenstechnikde
tub.publisher.universityorinstitutionTechnische Universität Berlinen
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