Molecular Modeling for the Design of Novel Performance Chemicals and Materials: 1st Edition (Hardback) book cover

Molecular Modeling for the Design of Novel Performance Chemicals and Materials

1st Edition

Edited by Beena Rai

CRC Press

398 pages | 193 B/W Illus.

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pub: 2012-03-23
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Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: "How do I leverage these tools to develop novel materials or chemicals in my industry?"

Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important question via a simple and practical approach to the MM paradigm. Using case studies, it highlights the importance and usability of MM tools and techniques in various industrial applications. The book presents detailed case studies demonstrating diverse applications such as mineral processing, pharmaceuticals, ceramics, energy storage, electronic materials, paints, coatings, agrochemicals, and personal care.

The book is divided into themed chapters covering a diverse range of industrial case studies, from pharmaceuticals to cement. While not going too in-depth into fundamental aspects, the book covers almost all paradigms of MM, and references are provided for further learning. The text includes more than 100 color illustrations of molecular models.


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

Table of Contents

Basic Concepts in Molecular Modeling

Beena Rai

Rational Design of Selective Industrial Performance Chemicals Based on Molecular Modeling Computations

Beena Rai and Pradip

Molecular Modeling of Mineral Surface Reactions in Flotation

K. Hanumantha Rao

Molecular Dynamics Simulation Analysis of Solutions and Surfaces in Nonsulfide Flotation Systems

Hao Du, Xihui Yin, Orhan Ozdemir, Jin Liu, Xuming Wang, Shili Zheng, and Jan D. Miller

Application of Molecular Modeling in Pharmaceutical Crystallization and Formulation

Sendhil K. Poornachary, Pui Shan Chow, and Reginald B. H. Tan

Studies on the Microstructure in Water–Surfactant Systems Using Atomistic and Mesoscale Simulations

K. G. Ayappa and Foram M. Thakkar

Molecular Simulation of Wetting Transitions on Novel Materials

Sandip Khan and Jayant K. Singh

Molecular Modeling of Capillary Condensation in Porous Materials

Sudhir K. Singh and Jayant K. Singh

Solid–Liquid Phase Transition Under Confinement

Sang Kyu Kwak and Jayant K. Singh

Computing Transport in Materials

Mario Pinto, P. Venkata Gopala Rao, and Ajay Nandgaonkar

Simulation of Crystals with Chemical Disorder at Lattice Sites

Ricardo Grau-Crespo and Umesh V. Waghmare

Design of Compound Semiconductor Alloys Using Molecular Simulations

Jhumpa Adhikari

Structural Properties of Cement Clinker Compound by First- Principles Calculations

Ryoji Sakurada, Abhishek Kumar Singh, and Yoshiyuki Kawazoe

First Principles Modeling of the Atomic and Electronic Properties of Palladium Clusters Adsorbed on TiO2 Rutile (110) Surface

P. Murugan, Vijay Kumar, and Yoshiyuki Kawazoe


About the Editor

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

Subject Categories

BISAC Subject Codes/Headings:
SCIENCE / Chemistry / Physical & Theoretical
SCIENCE / Solid State Physics