Molecular modeling applications in crystallization
著者
書誌事項
Molecular modeling applications in crystallization
Cambridge University Press, 2005
- : pbk
注記
"First published 1999. This digitally printed version 2005"--T.p. verso
Includes bibliographical references and index
内容説明・目次
内容説明
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.
目次
- 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.
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