Molecular Modeling for the Design of Novel Performance Chemicals and Materials

Herausgeber: Rai, Beena

• Broschiertes Buch

Produktbeschreibung

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.

Produktdetails

• Verlag: Taylor & Francis Ltd (Sales)
• Seitenzahl: 400
• Erscheinungstermin: 21. Oktober 2019
• Englisch
• Abmessung: 251mm x 175mm x 23mm
• Gewicht: 1021g
• ISBN-13: 9780367381578
• ISBN-10: 0367381575
• Artikelnr.: 58057883

Autorenporträt

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

Inhaltsangabe

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.