COSMO-RS and LSER models of solution thermodynamics: Towards a COSMO-LSER equation of state model of fluids

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dc.contributor.authorPanayiotou C.
dc.contributor.authorAcree W.E.
dc.contributor.authorZuburtikudis I.
dc.date.accessioned2024-02-20T07:14:26Z
dc.date.available2024-02-20T07:14:26Z
dc.date.issued2023-11-15
dc.descriptionMost of the mixtures of practical interest are, as a rule, non-ideal and, very often, highly non-ideal.
dc.description.abstractThe present work examines the formulation of a statistical thermodynamic framework for the direct interconnection of the quantum-mechanics based COSMO-RS (Conductor Screening Model for Realistic Solvation) model with Abraham’s LSER (Linear Solvation Energy Relationship) model and LSER molecular descriptors. The focus is on the hydrogen-bonding (HB) contribution to solvation enthalpy. An extensive comparison is made between COSMO-RS predictions of the HB contribution to solvation enthalpy of a variety of solute – solvent systems and the corresponding LSER predictions. A rather good agreement is observed in most of the studied systems. The cases of large discrepancies are also compared with corresponding equation-of-state calculations. The perspectives for a combination of COSMO-RS, LSER and equation-of-state approaches, which would lead to the development of a COSMO-LSER equation-of-state framework are critically discussed. Keywords: Generalized lattice-fluid, Hydrogen-bonding, Quantum-chemical calculations, Solvation enthalpy, Statistical thermodynamics
dc.identifier.citationPanayiotou, C., Acree, W. E., & Zuburtikudis, I. (2023). COSMO-RS and LSER models of solution thermodynamics: Towards a COSMO-LSER equation of state model of fluids. Journal of Molecular Liquids, 390, 122992.
dc.identifier.doihttps://doi.org/10.1016/j.molliq.2023.122992
dc.identifier.urihttps://dspace.adu.ac.ae/handle/1/1183
dc.language.isoen
dc.publisherElsevier
dc.titleCOSMO-RS and LSER models of solution thermodynamics: Towards a COSMO-LSER equation of state model of fluids
dc.typeArticle

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