The Potential Distribution Theorem and Models of Molecular Solutions

The understanding of statistical thermodynamic molecular theory is fundamental to the appreciation of molecular solutions. Though effective monographs on molecular simulation methods are available, down-to-earth presentations of molecular theory are not. This book aims to re-address the balance, using Potential Distrbution Theorem (PDT) as the basis, providing an up-to-date discussion of practical theories in conjunction with simulation results. The authors discuss the field in a concise and simple manner, illustrating the text with useful models of solution thermodynamics and numerous exercises. Modern quasi-chemical theories that permit statistical thermodynamic properties to be studied on the basis of electronic structure calculations are given extended development, as is the testing of those theoretical results with ab initio molecular dynamics simulations. The book is intended for students taking up research problems of molecular science in chemistry, chemical engineering, biochemistry, pharmaceutical chemistry, nanotechnology and biotechnology.