Preface

Micro- and mesoporous materials are the topic of intensive study due to both the challenges they pose to fundamental science and to their wide ranging applications in key industrial processes. The complexity of the systems requires input from many different approaches and techniques; and for over 30 years an increasingly powerful range of computational modeling techniques has been successfully applied to these materials. Indeed modeling is widely recognized as an indispensable tool in studying both the structures and properties of these materials and of the behavior of molecules within them. Moreover, with the continuing growth of computer power, the field is now able to investigate in detail the real systems probed by experiment and is gaining a growing predictive power.

This book reviews some of the most important developments in the field over recent years. It will illustrate the increased range of techniques that are now available and the growing diversity of materials within the family of micro- and mesoporous solids. It follows earlier books on the topic including “Modelling of structure and reactivity in zeolites” (Academic Press, London, 1992) and “Computer Modelling of Microporous Materials” (Elsevier, Amsterdam, 2004) which charted the earlier stages of the application of modeling techniques in micro- and mesoporous science. We hope that it illustrates the current scope, achievements, and excitement of the field.