1st Edition

Industrial Applications of Molecular Simulations

Edited By

Marc Meunier

ISBN 9780367382117
Published October 18, 2019 by CRC Press
421 Pages

USD $74.95

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Book Description

The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia.  Looking to the future, the question remains as to how these methods can be further integrated into the R&D value chain, bridging the gap from engineering to manufacturing.

Using successful case studies as a framework, Industrial Applications of Molecular Simulations demonstrates the capability of molecular modeling to tackle problems of industrial relevance. This book presents a wide range of various modeling techniques, including methods based on quantum or classical mechanics, molecular dynamics, Monte Carlo simulations, etc. It also explores a wide range of materials, from soft materials such as polymeric blends widely used in the chemical industry to hard or inorganic materials such as glasses and alumina.


  • Demonstrates how modeling can solve everyday problems for scientists in industry

  • Provides a broad overview of theoretical approaches

  • Presents a wide range of applications in areas such as materials research, catalysis, pharmaceutical development and electronics

  • Emphasizes the relationship between theory and experiments

Table of Contents

Theoretical Study of the Mechanism behind the Para-Selective Nitration of Toluene in Zeolite H-Beta. Computational Designing of Gradient-Type Catalytic Membrane: Application to the Conversion of Methanol to Ethylene. Wetting of Paracetamol Surfaces Studied by DMol3-COSMO Calculations. Molecular Dynamic Studies of the Compatibility of Some Cellulose Derivatives with Selected Ionic Liquids. Molecular Modeling Simulations to Predict Density and Solubility Parameters of Ionic Liquids. Semiempirical Molecular Orbital Study of Freestanding and Fullerene-Encapsulated Mo Nanoclusters. Using Fractional Charges for Computing Fukui Functions in Molecular and Periodic Systems. Density Functional Theory Study of Urea Interaction with Potassium Chloride Surfaces. Barrier Properties of Small Gas Molecules in Amorphous cis-1,4-Polybutadiene Estimated by Simulation. On the Negative Poisson’s Ratios and Thermal Expansion in Natrolite. Structure–Property Relations between Silicon-Containing Polyimides and Their Carbon-Containing Counterparts. Density Functional Theory Computational Study of Phosphine Ligand Dissociation versus Hemilability in a Grubbs-Type Precatalyst Containing a Bidentate Ligand during Alkene Metathesis. Empirical Molecular Modeling of Suspension Stabilization with Polysorbate 80. Multiscale Modeling of the Adsorption Interaction between Model Bitumen Compounds and Zeolite Nanoparticles in Gas and Liquid Phases. Reactive Molecular Dynamics Force Field for the Dissociation of Light Hydrocarbons on Ni(111). Molecular Dynamics Simulations for Drug Dosage Form Development: Thermal and Solubility Characteristics for Hot-Melt Extrusion. Cobalt Complex Based on Cyclam for Reversible Binding of Nitric Oxide. Design of Highly Selective Industrial Performance Chemicals: A Molecular Modeling Approach. Density Functional Theory Calculations of 11B NMR Parameters in Crystalline Borates. Study of Synthesis Gas Conversion to Methane and M

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Dr. Marc Meunier is the Principal Scientist for Modelling and Simulations Accelrys, Cambridge, UK.