An open source COSMO-RS implementation and parameterization supporting the efficient implementation of multiple segment descriptors

Publikationstyp
Journal Article
Date Issued
2022-09
Sprache
English
Author(s)
Gerlach, Thomas  
Müller, Simon  orcid-logo
de Castilla, Andrés González 
Smirnova, Irina  orcid-logo
Institut
Thermische Verfahrenstechnik V-8  
TORE-URI
http://hdl.handle.net/11420/12899
Journal
Fluid phase equilibria  
Volume
560
Article Number
113472
Citation
Fluid Phase Equilibria 560: 113472 (2022-09)
Publisher DOI
10.1016/j.fluid.2022.113472
Scopus ID
2-s2.0-85131461135
The model COSMO-RS (Conductor-like screening model for realistic solvation) is based on the approximation of molecular interactions by the interactions of surface segments from the molecular cavities. These segment interactions are functions of the segment properties i.e. descriptors, with the most important descriptor being the screening charge density. Whereas the inclusion of further descriptors can lead to improved accuracy for the models predictions, it also increases the computational demand due to the growth of the central nonlinear equation system of COSMO-RS. In this work, we present an algorithm that efficiently allows the introduction of further segment descriptors at moderate size increase of the central equation system. It is included into our implementation of COSMO-RS, which is provided as open source code and will be named openCOSMO-RS in the future. Different parameterizations of the model are performed, implementing an RDKit/ORCA based workflow for the required quantum chemical calculations. In this way, the implementation is open for evaluation and refinement for a large range of academic users.
Subjects
COSMO-RS
Open-source
ORCA
Parameterization