Overview

Molecular modeling tools offer significant benefits in the design of industrial chemical plants and material processing operations. This book presents several successful case studies that illustrate the power of a comprehensive quantitative molecular modeling based methodology to design and develop novel chemicals/materials for solving challenging industrial problems. As a foundation for best practices, these detailed case studies demonstrate diverse applications such as mineral processing, pharmaceuticals, ceramics, energy storage, electronic materials, paints, coatings, agrochemicals, and personal care. The text includes more than 100 color illustrations of molecular models.

Full Product Details

Author:   Beena Rai
Publisher:   Taylor & Francis Inc
Imprint:   CRC Press Inc
Dimensions:   Width: 17.80cm , Height: 2.00cm , Length: 25.40cm
Weight:   0.988kg
ISBN:  

9781439840788

ISBN 10:   1439840784
Pages:   398
Publication Date:   23 March 2012
Audience:   Professional and scholarly ,  Professional & Vocational
Format:   Hardback
Publisher's Status:   Active
Availability:   In Print  
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Table of Contents

Basic Concepts in Molecular Modeling. Rational Design of Selective Industrial Performance Chemicals Based on Molecular Modeling Computations. Molecular Modeling of Mineral Surface Reactions in Flotation. Molecular Dynamics Simulation Analysis of Solutions and Surfaces in Nonsulfide Flotation Systems. Application of Molecular Modeling in Pharmaceutical Crystallization and Formulation. Studies on the Microstructure in Water–Surfactant Systems Using Atomistic and Mesoscale Simulations. Molecular Simulation of Wetting Transitions on Novel Materials. Molecular Modeling of Capillary Condensation in Porous Materials. Solid–Liquid Phase Transition Under Confinement. Computing Transport in Materials. Simulation of Crystals with Chemical Disorder at Lattice Sites. Design of Compound Semiconductor Alloys Using Molecular Simulations. Structural Properties of Cement Clinker Compound by First- Principles Calculations. First Principles Modeling of the Atomic and Electronic Properties of Palladium Clusters Adsorbed on TiO2 Rutile (110) Surface. Index.

Reviews

Illustrated with a wealth of color images and process diagrams, the book will be of interest to practicing engineers and chemists. -SciTech News, Vol. 66, September 2012

Illustrated with a wealth of color images and process diagrams, the book will be of interest to practicing engineers and chemists. —SciTech News, Vol. 66, September 2012

Illustrated with a wealth of color images and process diagrams, the book will be of interest to practicing engineers and chemists. -SciTech News, Vol. 66, September 2012

Illustrated with a wealth of color images and process diagrams, the book will be of interest to practicing engineers and chemists. -SciTech News, Vol. 66, September 2012

Author Information

Beena Rai is a Senior Scientist at the Tata Research Development and Design Centre in Pune, India.

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