Molecular Theory of Solvation

F. Hirata9781402015625, 1402015623

Molecular Theory of Solvation presents the recent progress in the statistical mechanics of molecular liquids applied to the most intriguing problems in chemistry today, including chemical reactions, conformational stability of biomolecules, ion hydration, and electrode-solution interface. The continuum model of “solvation” has played a dominant role in describing chemical processes in solution during the last century. This book discards and replaces it completely with molecular theory taking proper account of chemical specificity of solvent. The main machinery employed here is the reference-interaction-site-model (RISM) theory, which is combined with other tools in theoretical chemistry and physics: the ab initio and density functional theories in quantum chemistry, the generalized Langevin theory, and the molecular simulation techniques. This book will be of benefit to graduate students and industrial scientists who are struggling to find a better way of accounting and/or predicting “solvation” properties.

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Table of contents :
00.pdf……Page 1
01.pdf……Page 11
02.pdf……Page 71
03.pdf……Page 110
04.pdf……Page 149
05.pdf……Page 217
06.pdf……Page 324
07.pdf……Page 397