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Water and Aqueous Solutions: Simple Non-Speculative Model Approach

SYSNO ASEP	0367658
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Water and Aqueous Solutions: Simple Non-Speculative Model Approach
Author(s)	Nezbeda, Ivo (UCHP-M)_{RID, ORCID, SAI} Jirsák, Jan (UCHP-M)_{RID, ORCID, SAI}
Source Title	Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076 Roč. 13, č. 44 (2011), s. 19689-19703
Number of pages	15 s.
Language	eng - English
Country	GB - United Kingdom
Keywords	molecular modeling of water ; separation ; perturbation
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	IAA400720802 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR)
	IAA200760905 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR)
CEZ	AV0Z40720504 - UCHP-M (2005-2011)
UT WOS	000296383100003
DOI	10.1039/C1CP21903K
Annotation	The method is based on considering only a short-range part of a total realistic potential (such as SPC/E or TIPxP) which determines the structure of water (and fluids in general). A simplification of the interactions at short intermolecular separations leads then to simple models, called primitive models. Quite accurate results in an analytic form for the thermodynamic properties of the models are obtained using the thermodynamic perturbation theory. It is shown that the properly constructed primitive models reproduce, qualitatively, anomalies of pure water and basic characteristics of hydrophobic hydration. The concept of an extended excluded volume, based on pseudo-hard bodies, is introduced and exemplified by considering the partial molar volume of apolar solutes. Potential future development towards a theory of water based on the primitive models as a reference with the long-range contributions added as a perturbation is discussed.
Workplace	Institute of Chemical Process Fundamentals
Contact	Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227
Year of Publishing	2012

Number of the records: 1