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Book

Industrial Applications of Molecular Simulations

Book

Industrial Applications of Molecular Simulations

DOI link for Industrial Applications of Molecular Simulations

Industrial Applications of Molecular Simulations book

Industrial Applications of Molecular Simulations

DOI link for Industrial Applications of Molecular Simulations

Industrial Applications of Molecular Simulations book

Edited ByMarc Meunier
Edition 1st Edition
First Published 2012
eBook Published 2 February 2012
Pub. Location Boca Raton
Imprint CRC Press
DOI https://doi.org/10.1201/b11485
Pages 421
eBook ISBN 9780429192241
Subjects Engineering & Technology, Physical Sciences
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Meunier, M. (Ed.). (2012). Industrial Applications of Molecular Simulations (1st ed.). CRC Press. https://doi.org/10.1201/b11485

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 futu

TABLE OF CONTENTS

chapter 1|22 pages

Theoretical Study of the Mechanism behind the Para-Selective Nitration of Toluene in Zeolite H-Beta

chapter 2|14 pages

Computational Designing of Gradient-Type Catalytic Membrane: Application to the Conversion of Methanol to Ethylene

chapter 3|10 pages

Wetting of Paracetamol Surfaces Studied by DMol3-COSMO Calculations

chapter 4|14 pages

Molecular Dynamic Studies of the Compatibility of Some Cellulose Derivatives with Selected Ionic Liquids

chapter 5|16 pages

Molecular Modeling Simulations to Predict Density and Solubility Parameters of Ionic Liquids

chapter 6|22 pages

Semiempirical Molecular Orbital Study of Freestanding and Fullerene-Encapsulated Mo Nanoclusters

chapter 7|10 pages

Using Fractional Charges for Computing Fukui Functions in Molecular and Periodic Systems

chapter 8|12 pages

Density Functional Theory Study of Urea Interaction with Potassium Chloride Surfaces

chapter 9|14 pages

Barrier Properties of Small Gas Molecules in Amorphous cis- 1,4-Polybutadiene Estimated by Simulation

chapter 10|18 pages

On the Negative Poisson’s Ratios and Thermal Expansion in Natrolite

chapter 11|18 pages

Structure–Property Relations between Silicon-Containing Polyimides and Their Carbon-Containing Counterparts

chapter 12|24 pages

Density Functional Theory Computational Study of Phosphine Ligand Dissociation versus Hemilability in a Grubbs-Type Precatalyst Containing a Bidentate Ligand during Alkene Metathesis

chapter 13|8 pages

Empirical Molecular Modeling of Suspension Stabilization with Polysorbate 80

chapter 14|28 pages

Multiscale Modeling of the Adsorption Interaction between Model Bitumen Compounds and Zeolite Nanoparticles in Gas and Liquid Phases

chapter 15|10 pages

Reactive Molecular Dynamics Force Field for the Dissociation of Light Hydrocarbons on Ni(111)

chapter 16|20 pages

Molecular Dynamics Simulations for Drug Dosage Form Development: Thermal and Solubility Characteristics for Hot- Melt Extrusion

chapter 17|22 pages

Cobalt Complex Based on Cyclam for Reversible Binding of Nitric Oxide

chapter 18|10 pages

Design of Highly Selective Industrial Performance Chemicals: A Molecular Modeling Approach

chapter 19|10 pages

Density Functional Theory Calculations of 11B NMR Parameters in Crystalline Borates

chapter 20|20 pages

Study of Synthesis Gas Conversion to Methane and Methanol over an Mo6P3 Cluster Using Density Functional Theory

chapter 21|40 pages

Glass Simulations in the Nuclear Industry

chapter 22|8 pages

Molecular Simulations of In-Plane Stiffness and Shear Modulus of Double-Walled Carbon Nanotubes

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