Meunier Industrial Applications of Molecular Simulations

Erscheinungsjahr 2012
ISBN: 978-1-4398-6102-8
Verlag: Taylor & Francis
Format: PDF
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, 421 Seiten

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.
Features

- 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

Zielgruppe

Scientists in industry, especially those who work with pharmaceuticals or specialty/fine chemicals; novice and expert modelers; post-graduate and PhD students in chemistry, physics, materials science, or related subjects; and undergraduates and those interested in learning theoretical modeling.

Autoren/Hrsg.

Meunier, Marc

Fachgebiete

• Technische Wissenschaften Technik Allgemein Modellierung & Simulation
• Naturwissenschaften Physik Angewandte Physik Chemische Physik
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Technische Wissenschaften Verfahrenstechnik | Chemieingenieurwesen | Biotechnologie Verfahrenstechnik, Chemieingenieurwesen

Inhaltsverzeichnis

Theoretical Study of the Mechanism behind the Para-Selective Nitration of Toluene in Zeolite H-Beta
Amity Andersen, Niranjan Govind, and Lalitha Subramanian
Computational Designing of Gradient-Type Catalytic Membrane: Application to the Conversion of Methanol to Ethylene
Abhijit Chatterjee and Maya Chatterjee
Wetting of Paracetamol Surfaces Studied by DMol3-COSMO Calculations
T. Todorova and B. Delley
Molecular Dynamic Studies of the Compatibility of Some Cellulose Derivatives with Selected Ionic Liquids
Bela Derecskei and Agnes Derecskei-Kovacs
Molecular Modeling Simulations to Predict Density and Solubility Parameters of Ionic Liquids
Bela Derecskei and Agnes Derecskei-Kovacs
Semiempirical Molecular Orbital Study of Freestanding and Fullerene-Encapsulated Mo Nanoclusters
James A. Elliott and Yasushi Shibuta
Using Fractional Charges for Computing Fukui Functions in Molecular and Periodic Systems
George Fitzgerald
Density Functional Theory Study of Urea Interaction with Potassium Chloride Surfaces
Ajeet Singh and Bishwajit Ganguly
Barrier Properties of Small Gas Molecules in Amorphous cis-1,4-Polybutadiene Estimated by Simulation
P. Gestoso and M. Meunier
On the Negative Poisson’s Ratios and Thermal Expansion in Natrolite
Joseph N. Grima, Ruben Gatt, Victor Zammit, Reuben Cauchi, and Daphne Attard
Structure–Property Relations between Silicon-Containing Polyimides and Their Carbon-Containing Counterparts
Silke Pelzer and Dieter Hofmann
Density Functional Theory Computational Study of Phosphine Ligand Dissociation versus Hemilability in a Grubbs-Type Precatalyst Containing a Bidentate Ligand during Alkene Metathesis
M. Jordaan and H.C.M. Vosloo
Empirical Molecular Modeling of Suspension Stabilization with Polysorbate 80
Jamie T. Konkel and Allan S. Myerson
Multiscale Modeling of the Adsorption Interaction between Model Bitumen Compounds and Zeolite Nanoparticles in Gas and Liquid Phases
Stanislav R. Stoyanov, Sergey Gusarov, and Andriy Kovalenko
Reactive Molecular Dynamics Force Field for the Dissociation of Light Hydrocarbons on Ni(111)
B. Liu, M.T. Lusk, J.F. Ely, A.C.T. van Duin and W.A. Goddard, III
Molecular Dynamics Simulations for Drug Dosage Form Development: Thermal and Solubility Characteristics for Hot-Melt Extrusion
Martin Maus, Karl G. Wagner, Andreas Kornherr, and Gerhard Zifferer
Cobalt Complex Based on Cyclam for Reversible Binding of Nitric Oxide
O. Siri, A. Tabard, P. Pullumbi, and R. Guilard
Design of Highly Selective Industrial Performance Chemicals: A Molecular Modeling Approach
Beena Rai and Pradip
Density Functional Theory Calculations of 11B NMR Parameters in Crystalline Borates
Sabyasachi Sen
Study of Synthesis Gas Conversion to Methane and Methanol over an Mo6P3 Cluster Using Density Functional Theory
Sharif F. Zaman and Kevin J. Smith
Glass Simulations in the Nuclear Industry
Shyam Vyas, Scott L. Owens, and Mark Bankhead
Molecular Simulations of In-Plane Stiffness and Shear Modulus of Double-Walled Carbon Nanotubes
Q. Wang

Über Autor(innen)

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