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Physical Chemistry of Aqueous Systems: Meeting the Needs of Industry

ISBN 印刷: 978-1-56700-034-4

ISBN オンライン: 978-1-56700-445-8

THERMODYNAMICS AND STRUCTURE OF HYDROPHOBIC HYDRATION BY COMPUTER SIMULATION

要約

The elucidation of the molecular mechanisms at the origin of the repulsion of water for non polar solutes is a real challenge to physical chemists judging by the variety of applications (industrial technology, medicine, biochemistry, physiology, climatology). It is only recently that one has been able to evaluate by computer simulation with a reasonable accuracy the free energy change accompanying the dissolution of a solute in a liquid solvent (a key quantity for hydrophobic hydration). Thus, the test particle method has been used to evaluate by molecular dynamics calculations the solubility and the structure of rare gases and of methane in water along its liquid-vapour coexistence curve from the freezing point to the critical point. A quantitative agreement is obtained between experimental data and simulation results when liquid water is modelled by the extended simple point charge model (SPCE).
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