Computer Modeling in Inorganic Crystallography - Hardcover

Catlow, C. Richard A.

Hardcover

ISBN 10: 012164135X ISBN 13: 9780121641351

Publisher: Academic Press, 1997

Synopsis

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.

• Includes a thorough review of the technical basis of relevant contemporary methodologies including minimization, Monte-Carlo, molecular dynamics, simulated annealing methods, and electronic structure methods
• Highlights applications to amorphous and crystalline solids
• Surveys simulations of surface and defect properties of solids
• Discusses applications to molecular and inorganic solids

About this title

About the Author

Richard Catlow is Professor of Computational Chemistry at University College London and Cardiff University, UK, having previously held positions as the Director of the Davy-Faraday Research Laboratory, and Wolfson Professor of Natural Philosophy at the Royal Institution. He served both as Head of Department of Chemistry and Dean of Mathematical and Physical Sciences at UCL. He was elected Fellow of the Royal Society (he UK Academy of Sciences in 2004 and of the German National Science Academy (The Leopoldina) in 2020. He received his BA in Chemistry from Oxford University in 1970 before securing his PhD in Chemistry from the same institution in 1973. Professor Catlow co-founded the UK Catalysis Hub at Harwell in 2013 and has served as Foreign Secretary and Vice-President for the Royal Society from 2016-21. In 2020 he was awarded a knighthood in the Queen’s Birthday Honours for services to leadership in science and research. He is series editor for the Elsevier

Methods in Molecular and Materials Modelling book series which started in 2022.

From the Back Cover

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.

Edition details

• Publisher: Academic Press
• Publication date: 1997
• Language: English
• ISBN 10: 012164135X
• ISBN 13: 9780121641351
• Binding: Hardcover
• Number of pages: 340