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9780521019514

Molecular Modeling Applications in Crystallization

by
  • ISBN13:

    9780521019514

  • ISBN10:

    0521019516

  • Format: Paperback
  • Copyright: 2005-09-08
  • Publisher: Cambridge University Press

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Summary

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 offers a general introduction to molecular modeling techniques and their application in crystallization. After explaining the basic concepts of molecular modeling and crystallization, the book discusses 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.

Table of Contents

List of Contributors
vii
Preface ix
Introduction to Molecular Modeling
1(54)
Alexander F. Izmailov
Allan S. Myerson
Crystallization Basics
55(51)
Allan S. Myerson
The Study of Molecular Materials Using Computational Chemistry
106(60)
Robert Docherty
Paul Meenan
Towards an Understanding and Control of Nucleation, Growth, Habit, Dissolution, and Structure of Crystals Using ``Tailor-Made'' Auxiliaries
166(62)
Isabelle Weissbuch
Meir Lahav
Leslie Leiserowitz
Ionic Crystals in the Hartman-Perdok Theory with Case Studies: ADP (NH4H2PO4)-type Structures and Gel-Grown Fractal Ammonium Chloride (NH4CI)
228(85)
C. S. Strom
R. F. P. Grimbergen
P. Bennema
H. Meekes
M. A. Verheijen
L. J. P. Vogels
Mu Wang
The Solid-State Structure of Chiral Organic Pharmaceuticals
313(34)
G. Patrick Stahly
Stephen R. Byrn
Index 347

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