Understanding molecular simulation : from algorithms to applications

Computer simulation techniques have become almost essential in the study of the macro-molecular phenomena and phase behavior on the molecular level. As these techniques become increasingly important, it is necessaryto realize that they are useful tools, but are not the goals of research. With this important distinction in mind, **Understanding Molecular Simulation** describes simulation techniques along with the physics behind the phenomena that these techniques simulate. Each chapter is comprised of three components: the general theoretical basis, an outline of the necessary computer code, and a few applications which illustrate the use of the technique demonstrated. The chapters also include examples of the typical practical problems that could be solved using each technique. Key Features\* Gives a unified presentation of computational tools used to study molecular systems in the equilibrium state\* Describes simulation techniques and physics behind the phenomena simulated\* Emphasizes important topics of phase behavior and computer simulation of macro-molecular (polymer-type) substances\* Includes references to the authors home page where additional information from the authors can be found This book explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. Since a wide variety of computational tools exists, the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Examples are included that highlight current applications, and the codes of the case studies are available on the World Wide Web. No prior knowledge of computer simulation is assumed. Computer simulation techniques have become almost essential in the study of the macro-molecular phenomena and phase behaviour on the molecular level. This work describes simulation techniques along with the physics behind the phenomena that these techniques simulate. Daan Frenkel, Berend Smit. Includes Bibliographical References (p. [417]-435) And Index.