Molecular Theory of Solvation / Edition 1

by F. Hirata

Overview

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.

Product Details

ISBN-13:	9789048164004
Publisher:	Springer Netherlands
Publication date:	12/06/2010
Series:	Understanding Chemical Reactivity , #24
Edition description:	2003
Pages:	358
Product dimensions:	6.10(w) x 9.25(h) x 0.03(d)

Table of Contents

Theory of Molecular Liquids.- Electronic Structure and Chemical Reaction in Solution.- Conformational Stability of Biomolecules in Solution.- Three-dimensional Rism Theory for Molecular Liquids and Solid-Liquid Interfaces.- Dynamical Processes in Solution.