Industrial Applications of Molecular Simulations

Content: Front Cover; Contents; Foreword; Preface; Editor; Contributors; Chapter 2: Computational Designing of Gradient-Type Catalytic Membrane: Application to the Conversion of Methanol to Ethylene; Chapter 3: Wetting of Paracetamol Surfaces Studied by DMol3-COSMO Calculations; Chapter 4: Molecular Dynamic Studies of the Compatibility of Some Cellulose Derivatives with Selected Ionic Liquids; Chapter 5: Molecular Modeling Simulations to Predict Density and Solubility Parameters of Ionic Liquids. Chapter 6: Semiempirical Molecular Orbital Study of Freestanding and Fullerene-Encapsulated Mo NanoclustersChapter 7: Using Fractional Charges for Computing Fukui Functions in Molecular and Periodic Systems; Chapter 8: Density Functional Theory Study of Urea Interaction with Potassium Chloride Surfaces; Chapter 9: Barrier Properties of Small Gas Molecules in Amorphous cis-1,4-Polybutadiene Estimated by Simulation. Chapter 12: Density Functional Theory Computational Study of Phosphine Ligand Dissociation versus Hemilability in a Grubbs-Type Precatalyst Containing a Bidentate Ligand during Alkene MetathesisChapter 13: Empirical Molecular Modeling of Suspension Stabilization with Polysorbate 80; Chapter 14: Multiscale Modeling of the Adsorption Interaction between Model Bitumen Compounds and Zeolite Nanoparticles in Gas and Liquid Phases; Chapter 15: Reactive Molecular Dynamics Force Field for the Dissociation of Light Hydrocarbons on Ni(111). Chapter 17: Cobalt Complex Based on Cyclam for Reversible Binding of Nitric OxideChapter 18: Design of Highly Selective Industrial Performance Chemicals: A Molecular Modeling Approach; Chapter 19: Density Functional Theory Calculations of 11B NMR Parameters in Crystalline Borates; Chapter 20: Study of Synthesis Gas Conversion to Methane and Methanol over an Mo6P3 Cluster Using Density Functional Theory; Chapter 21: Glass Simulations in the Nuclear Industry; Chapter 22: Molecular Simulations of In-Plane Stiffness and Shear Modulus of Double-Walled Carbon Nanotubes; Insert; Back Cover.
Abstract: 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 de