398 pages | 193 B/W Illus.
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
Basic Concepts in Molecular Modeling
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
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