Multiscale Simulation Methods for Nanomaterials (eBook, PDF)

Redaktion: Ross, Richard B.; Mohanty, Sanat

• Format: PDF

Produktbeschreibung

Molecular modelling, with greater accuracy than ever, allows for the fastest and most economical way of experimenting before creating a new product or material. While the scientific world has generally not solved the problem, methods have been developed which are proving feasible in solving specific problems or predicting specific phenomena or properties. Led by editors who have expertise in this area, Multiscale Simulation Methods for Materials explores the impact of using an arsenal of molecular modelling tools for various simulations in industrial settings. It provides an overview of the available methods for providing atomistic simulation of a broad range of materials using our increased understanding of molecular scale, nanoscale, mesoscale, and macroscale phenomena. The strengths and weaknesses of the methods at hand are discussed within a context of real-world examples. Unlike other texts, this book focuses on the most cutting-edge area within computational chemistry and molecular modelling: macromolecular simulations of a range of materials, and is aimed more toward the chemistry and chemical engineering communities than any previously published titles in this area.

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Produktdetails

• Verlag: Polity
• Erscheinungstermin: 14. Februar 2008
• Englisch
• ISBN-13: 9780470191668
• Artikelnr.: 37291201

Autorenporträt

Richard B. Ross, PhD, has been a member of 3M Company's Corporate Materials Modeling Group since 1997. Dr. Ross's research at 3M focuses on applying computational chemical modeling methods to a wide range of research applications. He has coauthored thirty-three scientific articles, including five book chapters, and coedited a symposium proceedings book. Sanat Mohanty, PhD, is a research scientist at 3M Company's Corporate Research Lab, focusing on the development of materials by manipulating self-assemblies of small molecules. Dr. Mohanty has written more than a dozen peer-reviewed journal papers, three book chapters, plus a chapter in the Encyclopedia of Chemical Processing on mesoscale modeling and analysis.

Inhaltsangabe

Contributors vii
Preface xi
1 Overview of Multiscale Simulation Methods for Materials 1
Sanat Mohanty and Richard B. Ross
2 Influence of Water and Fatty Acid Molecules on Quantum Photoinduced
Electron Tunneling in Self-Assembled Photosynthetic Centers of Minimal
Protocells 9
A. Tamulis, V. Tamulis, H. Ziock, and S. Rasmussen
3 Optimizing the Electronic Properties of Carbon Nanotubes Using Amphoteric
Doping 29
Bobby G. Sumpter and Vincent Meunier
4 Using Order and Nanoconfinement to Tailor Semiconducting Polymers: A
Combined Experimental and Multiscale Computational Study 47
Michael L. Drummond, Bobby G. Sumpter, Michael D. Barnes, William A.
Shelton, Jr., and Robert J. Harrison
5 Coarse Grained-to-Atomistic Mapping Algorithm: A Tool for Multiscale
Simulations 73
Steven O. Nielsen, Bernd Ensing, Preston B. Moore, and Michael L. Klein
6 Microscopic Insights into the Dynamics of Protein-Solvent Mixtures 89
Taner E. Dirama and Gustavo A. Carri
7 Mesoscale Simulations of Surface-Modified Nanospheres in Solvents 127
Sanat Mohanty
8 Fixing Interatomic Potentials Using Multiscale Modeling: Ad Hoc Schemes
for Coupling Atomic and Continuum Simulations 141
Clifford W. Padgett, J. David Schall, J.Wesley Crill, and Donald W. Brenner
9 Fully Analytic Implementation of Density Functional Theory for Efficient
Calculations on Large Molecules 157
Rajendra R. Zope and Brett I. Dunlap
10 Aluminum Nanoparticles: Accurate Potential Energy Functions and Physical
Properties 169
Nathan E. Schultz, Ahren W. Jasper, Divesh Bhatt, J. Ilja Siepmann, and
Donald G. Truhlar
11 Large-Scale Monte Carlo Simulations for Aggregation, Self-Assembly, and
Phase Equilibria 189
Jake L. Rafferty, Ling Zhang, Nikolaj D. Zhuravlev, Kelly E. Anderson,
Becky L. Eggimann, Matthew J. McGrath, and J. Ilja Siepmann
12 New QM/MM Models for Multiscale Simulation of Phosphoryl Transfer
Reactions in Solution 201
Kwangho Nam, Jiali Gao, and Darrin M. York
13 Modeling the Thermal Decomposition of Large Molecules and Nanostructures
219
Marc R. Nyden, Stanislav I. Stoliarov, and Vadim D. Knyazev
14 Predicting Dynamic Mesoscale Structure of Commercially Relevant
Surfactant Solutions 245
Fiona Case
Index 271