Molecular Modeling Applications in Crystallization

by Allan S. Myerson

Overview

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.

Product Details

ISBN-13:	9780521019514
Publisher:	Cambridge University Press
Publication date:	09/08/2005
Edition description:	Revised ed.
Pages:	368
Product dimensions:	6.69(w) x 9.61(h) x 0.75(d)

Table of Contents

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.

Editorial Reviews

"...this volume upholds the high standards of the Inorganic Synthesis series. It is highly recommended to the synthetic inorganic chemistry community." Materials Research Bulletin

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