Computer Modeling in Inorganic Crystallography

Computer simulation techniques are now having a major impact on almost all areas of the physical and biological sciences. This book concentrates on the application of these methods to inorganic materials, including topical and industrially relevant systems including zeolites and high Tc superconductors. The central theme of the book is the use of modern simulation techniques as a structural tool in solid state science. Computer Modelling in Inorganic Crystallography describes the current range of techniques used in modeling crystal structures, and strong emphasis is given to the use of modeling in predicting new crystal structures and refining partially known structures. It also reviews new opportunities being opened up by electronic structure calculation and explains the ways in which these techniques are illuminating our knowledge of bonding in solids.

Computer modelling techniques are now having a major impact on several key areas of contemporary science. One of the most basic and enduring class of applications concerns the modeling, and increasingly the prediction, of structures. Such methods may be used as an aid to the analysis of experimental data, and more ambitiously as design tools in the development of new materials.

This book focuses on the use of modelling methods as tools in the development of atomistic structural models of crystalline inorganic solids; although molecular and amorphous materials are also covered. Bringing together a team of international experts, the book provides a comprehesive survey of current methodologies including:

1. Energy Minimisation
2. Monte-Carlo Methods
3. Molecular dynamics
4. Simulated annealing techniques
5. Electronic Structure Methods

Computer Modelling in Inorganic Crystallography also discusses the application of these methodologies in topical and industrially relevant areas such as electronic materials and microporous catalysts and sorbents.

This book provides the latest techniques and applications for solid state chemists, material scientists and crystallographers at graduate and research level.