Water and Aqueous Solutions: Simple Non-Speculative Model Approach

0367658 - ÚCHP 2012 RIV GB eng J - Journal Article
Nezbeda, Ivo - Jirsák, Jan
Water and Aqueous Solutions: Simple Non-Speculative Model Approach.
Physical Chemistry Chemical Physics. Roč. 13, č. 44 (2011), s. 19689-19703. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA AV ČR IAA400720802; GA AV ČR IAA200760905
Institutional research plan: CEZ:AV0Z40720504
Keywords : molecular modeling of water * separation * perturbation
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.573, year: 2011

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.
Permanent Link: http://hdl.handle.net/11104/0202251