Molecular Modeling for the Design of Novel Performance Chemicals and Materials

ISBN-13: 9780367381578 / Angielski / Miękka / 2019 / 400 str.

Beena Rai

Opis

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 and 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.

Recenzje

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

Spis treści

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.

O autorze

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