Molecular Modeling Applications in Crystallization

The first book to introduce molecular modeling and its applications in crystallization - written by leading experts in the field.

Allan S. Myerson (Edited by)

9780521019514, Cambridge University Press

Paperback, published 8 September 2005

368 pages, 160 b/w illus. 30 tables
24.4 x 17 x 1.9 cm, 0.588 kg

' … the book can be warmly recommended to its intended readership of scientists and engineers from graduate level onwards.' The Times Higher Education Supplement

Crystallization is an important purification process used in a broad range of industries, including pharmaceuticals, foods, and bulk chemicals. In recent years, molecular modeling has emerged as a useful tool in the analysis and solution of problems associated with crystallization. Modeling allows more focused experimentation based on structural and energetic calculations instead of intuition and trial and error. This book is the first to offer a general introduction to molecular modeling techniques and their application in crystallization. After explaining the basic concepts of molecular modeling and crystallization, the book goes on to discuss how modeling techniques are used to solve a variety of practical problems related to crystal size, shape, internal structure, and properties. With chapters written by leading experts and an emphasis on problem-solving, this book will appeal to scientists, engineers, and graduate students involved in research and the production of crystalline materials.

1. Introduction to molecular modeling A. F. Izmailov and A. S. Myerson
2. Crystallization basics A. S. Myerson
3. The study of molecular materials using computational chemistry R. Docherty and P. Meenan
4. Towards an understanding and control of nucleation, growth, habit, dissolution and structure of crystals using 'tailor made' auxiliaries I. Weissbuch, M. Lahav and L. Leiserowitz
5. Ionic crystals in the Hartman-Perdock theory with case studies: ADP (NH4H2PO4)-type structures and gel-grown fractal ammonium chloride (NH4Cl) C. S. Strom, R. F. P. Grimbergen, P. Bennema, H. Meekes, M. A. Verheijen, L. V. P. Vogels and M. Wang
6. The solid state structure of chiral organic pharmaceuticals G. P. Stahly and S. R. Bryn
Index.

Subject Areas: Materials science [TGM], Biochemical engineering [TC], Crystallography [PNT]