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