Molecular modeling applications in crystallization / edited by Allan S. Myerson.

Title from publisher's bibliographic system (viewed on 05 Oct 2015).

1. Introduction to Molecular Modeling / Alexander F. Izmailov and Allan S. Myerson -- 2. Crystallization Basics / Allan S. Myerson -- 3. The Study of Molecular Materials Using Computational Chemistry / Robert Docherty and Paul Meenan -- 4. Towards an Understanding and Control of Nucleation, Growth, Habit, Dissolution, and Structure of Crystals Using "Tailor-Made" Auxiliaries / Isabelle Weissbuch, Meir Lahav and Leslie Leiserowitz -- 5. Ionic Crystals in the Hartman-Perdok Theory with Case Studies: ADP (NH[subscript 4]H[subscript 2]PO[subscript 4])-type Structures and Gel-Grown Fractal Ammonium Chloride (NH[subscript 4]Cl) / C.S. Strom, R.F.P. Grimbergen and P. Bennema / [and others].

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.