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Water and Aqueous Solutions: Simple Non-Speculative Model Approach
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SYSNO ASEP 0367658 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Water and Aqueous Solutions: Simple Non-Speculative Model Approach Tvůrce(i) Nezbeda, Ivo (UCHP-M) RID, ORCID, SAI
Jirsák, Jan (UCHP-M) RID, ORCID, SAIZdroj.dok. Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 13, č. 44 (2011), s. 19689-19703Poč.str. 15 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova molecular modeling of water ; separation ; perturbation Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP IAA400720802 GA AV ČR - Akademie věd IAA200760905 GA AV ČR - Akademie věd CEZ AV0Z40720504 - UCHP-M (2005-2011) UT WOS 000296383100003 DOI 10.1039/C1CP21903K Anotace 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. Pracoviště Ústav chemických procesů Kontakt Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Rok sběru 2012
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