Molecular Modeling Applications in Crystallization

doi:10.1017/CBO9780511529610

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.

‘ … the book can be warmly recommended to its intended readership of scientists and engineers from graduate level onwards.’

Source: The Times Higher Education Supplement

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Molecular Modeling Applications in Crystallization

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Contents

Frontmatter
pp i-iv

Contents
pp v-vi

List of Contributors
pp vii-viii

Preface
pp ix-x

1 - Introduction to Molecular Modeling
pp 1-54

2 - Crystallization Basics
pp 55-105

3 - The Study of Molecular Materials Using Computational Chemistry
pp 106-165

4 - Towards an Understanding and Control of Nucleation, Growth, Habit, Dissolution, and Structure of Crystals Using “Tailor-Made” Auxiliaries
pp 166-227

5 - Ionic Crystals in the Hartman–Perdok Theory with Case Studies: ADP (NH4H2PO4)-type Structures and Gel-Grown Fractal Ammonium Chloride (NH4Cl)
pp 228-312

6 - The Solid-State Structure of Chiral Organic Pharmaceuticals
pp 313-346

Index
pp 347-358

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Molecular Modeling Applications in Crystallization

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