Ross / Mohanty Multiscale Simulation Methods for Nanomaterials

1. Auflage 2008
ISBN: 978-0-470-19166-8
Verlag: John Wiley & Sons
Format: PDF
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, 304 Seiten, E-Book

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.

Autoren/Hrsg.

Ross, Richard B.

Mohanty, Sanat

Inhaltsverzeichnis

1. Overview of Multi-Scale Simulation Methods for Materials (SanatS. Mohanty and Richard B. Ross).
2. Influence of Water and Fatty Acid Molecules on QuantumPhotoinduced Electron Tunneling in Self-Assembled PhotosyntheticCenters of Minimal Protocells (A. Tamulis, V. Tamulis, H. Ziock,and S. Rasmussen).
3. Optimizing the Electronic Properties of Carbon Nanotubesusing Amphoteric Doping (Bob G. Sumpter and Vincent Meunier).
4. Using Order and Nanoconfinement to Tailor SemiconductingPolymers - A Combined Experimental and Multiscale ComputationalStudy (Michael L. Drummond, Bob G. Sumpter, Michael D. Barnes,William A. Shelton, Jr., and Robert J. Harrison).
5. Coarse Grain to Atomistic Mapping Algorithm: A Tool forMultiscale Simulations (Steven O. Nielsen, Bernd Ensing, Preston B.Moore, and Michael L. Klein).
6. Microscopic Insights into the Dynamics of Protein-SolventMixtures (Taner E. Dirama and Gustavo A. Carri).
7. Mesoscale Simulations of Surface Modified Nanospheres inSolvents (Sanat Mohanty).
8. Fixing Interatomic Potentials Using Multiscale Modeling: adhoc Schemes for Coupling Atomic and Continuum Simulations (CliffordW. Padgett, J. David Schall, J. Wesley Crill, and Donald W.Brenner).
9. Fully Analytic Implementation of Density Functional Theoryfor Efficient Calculations on Large Molecules (Rajendra R. Zope andBrett I. Dunlap).
10. Al Nanoparticles: Accurate Potential Energy Functions andPhysical Properties (Nathan E. Schultz, Ahren W. Jasper, DiveshBhatt, J. Ilja Siepmann, and Donald G. Truhlar).
11. Large-scale Monte Carlo Simulations for Aggregation,Self-Assembly and Phase Equilibria (Jake L. Rafferty, Ling Zhang,Nikolaj D. Zhuravlev, Kelly E. Anderson, Becky L. Eggimann, MatthewJ. McGrath, and J. Ilja Siepmann).
12. New QM/MM Models for Multi-scale Simulation of PhosphorylTransfer Reactions in Solution (Kwangho Nam, Jiali Gao, and DarrinM. York).
13. Modeling the Thermal Decomposition of Large Molecules andNanostructures (Marc R. Nyden, Stanislav I. Stoliarov, and Vadim D.Knyazev).
14. Predicting Dynamic Mesoscale Structure of CommerciallyRelevant Surfactant Solutions (Fiona Case).

Über Autor(innen)

Richard B. Ross, PhD, has been a member of 3M Company'sCorporate Materials Modeling Group since 1997. Dr. Ross's researchat 3M focuses on applying computational chemical modeling methodsto a wide range of research applications. He has coauthoredthirty-three scientific articles, including five book chapters, andcoedited a symposium proceedings book.
Sanat Mohanty, PhD, is a research scientist at 3M Company'sCorporate Research Lab, focusing on the development of materials bymanipulating self-assemblies of small molecules. Dr. Mohanty haswritten more than a dozen peer-reviewed journal papers, three bookchapters, plus a chapter in the Encyclopedia of Chemical Processingon mesoscale modeling and analysis.