Towards a Molecular Theory of Hydrophobic Hydration: Hard Spheres in Primitive Water

0371014 - ÚCHP 2012 AT eng C - Conference Paper (international conference)
Jirsák, Jan - Nezbeda, Ivo
Towards a Molecular Theory of Hydrophobic Hydration: Hard Spheres in Primitive Water.
Poster Abstracts. Wien: European Physical Society, 2011 - (Colozza, I.; Blaak, R.; Capone, B.; Jungblut, S.), 34 /P2.34/ ISBN 2-914771-71-1.
[Liquid Matter Conference /8./. Wien (AT), 06.09.2011-09.09.2011]
R&D Projects: GA AV ČR IAA400720710; GA AV ČR IAA400720802; GA AV ČR IAA200760905
Institutional research plan: CEZ:AV0Z40720504
Keywords : hydrophobic hydration * pseudo-hard bodies * equation of state
Subject RIV: CF - Physical ; Theoretical Chemistry

Monte Carlo data on compressibility factor of HS/PHB mixtures for several diameter ratios have been parametrized into analytical EoS’s. The resulting expressions are combined with perturbation terms for the primitive model of water derived within the thermodynamic perturbation theory of the second order. Thermodynamic characteristics of solvation, such as the Gibbs energy change and related quantities, are evaluated as functions of temperature. Trends typical for hydrophobic hydration are recovered. Qualitative correctness of the theoretical results suggests that, despite its simplicity, the underlying molecular model captures the essence of hydration of nonpolar solutes.
Permanent Link: http://hdl.handle.net/11104/0204661