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Extension of openCOSMO-RS into a full open-source equation of state: Implementation, parameterization, and benchmarking
Citation Link: https://doi.org/10.15480/882.18192
Publikationstyp
Journal Article
Date Issued
2026-07-24
Sprache
English
TORE-DOI
Journal
Volume
612
Issue
C
Article Number
114820
Citation
Fluid Phase Equilibria 612 (C): 114820 (2026)
Publisher DOI
Publisher
Elsevier
The COSMO-SAC-Phi model developed by Soares et al. extends the COSMO-SAC activity-coefficient framework into a full equation of state by explicitly accounting for pressure effects. In this approach, pure substances and mixtures are represented as pseudo-mixtures consisting of the actual number of moles and an additional pseudo-component that describes free volume, or holes. In this work, we implement this extension within the openCOSMO-RS framework and evaluate it using a large and diverse set of molecules and binary systems. The resulting equation of state includes an extensive open-source parameter set with around 1800 pure-component entries, made freely available to the academic community. The four pure-component parameters were fitted to vapor-pressure and liquid-molar volume data for each substance. Model performance was assessed against two benchmark equation-of-state databases, one for pure compounds and one for binary mixtures, without introducing any binary interaction parameters. The resulting openCOSMO-RS-Phi model reproduces the accuracy of the original COSMO-SAC-Phi formulation while providing a fully open-source and accessible implementation for the scientific community. Beyond its immediate utility, it also establishes a foundation for future development of predictive EoS for electrolyte solutions.
Subjects
COSMO-RS
Open-source
Parameterization
ORCA
Equation of State
DDC Class
660: Chemistry; Chemical Engineering
540: Chemistry
Publication version
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Type
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