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Toward a Simple Molecular Theory of Hydrophobic Hydration.

SYSNO ASEP	0485688
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Toward a Simple Molecular Theory of Hydrophobic Hydration.
Author(s)	Jirsák, Jan (UCHP-M)_{RID, ORCID, SAI} Škvor, J. (CZ) Nezbeda, Ivo (UCHP-M)_{RID, ORCID, SAI}
Source Title	Journal of Molecular Liquids. - : Elsevier - ISSN 0167-7322 Roč. 189, SI (2014), s. 13-19
Number of pages	7 s.
Language	eng - English
Country	NL - Netherlands
Keywords	perturbation theory ; primitive models ; hydrophobic hydration
Subject RIV	CF - Physical ; Theoretical Chemistry
OECD category	Physical chemistry
R&D Projects	IAA200760905 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR)
Institutional support	UCHP-M - RVO:67985858
UT WOS	000330912400003
EID SCOPUS	84900547150
DOI	10.1021/ie404268f
Annotation	A perturbation theory of water is extended to mixtures, and its application to aqueous solutions of noble gases is presented. The present approach is based on the thermodynamic perturbation theory of the primitive models of associating fluids, substituting the reference pseudo-hard-body term by a hard-sphere/pseudo-hard-body mixture term and introducing appropriate corrections. The primitive models are constructed in a rigorous way from realistic parents. The procedure yields equations of state allowing for the determination of all residual properties. The residual chemical potential is expressed and subsequently the Henry's law constants of noble gases, from He to Xe, are evaluated as functions of temperature showing qualitative agreement with experimental data. Throughout the procedure, no experimental data are used to adjust the parameters or to fine-tune the results.
Workplace	Institute of Chemical Process Fundamentals
Contact	Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227
Year of Publishing	2018

Number of the records: 1