Industrial Applications of Molecular Simulations

ISBN-13: 9780367382117 / Angielski / Miękka / 2019 / 421 str.

Marc Meunier

Opis

Using successful case studies as a framework, this volume demonstrates the capability of molecular modeling to tackle problems of industrial relevance. The book presents a wide range of various modeling techniques, from ab initio methods to classical potentials and molecular dynamics. The text also explores a wide range of materials, from soft materials such as polymeric blends that are widely employed in the chemical industry to hard or inorganic materials such as glasses and alumina. Modelers and scientists interested in learning how modeling can help them will find this an ideal resource.

Spis treści

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

O autorze

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