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Multiscale simulation methods for nanomaterials /
Explores the impact of using an arsenal of molecular modelling tools for various simulations in industrial settings. This book provides an overview of the methods for providing atomistic simulation of a range of materials using our understanding of molecular scale, nanoscale, mesoscale, and macrosca...
| Clasificación: | Libro Electrónico |
|---|---|
| Otros Autores: | , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Hoboken, N.J. :
Wiley-Interscience,
©2008.
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| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- Overview of multiscale simulation methods for materials / Sanat Mohanty and Richard B. Ross
- Influence of water and fatty acid molecules on quantum photoinduced electron tunneling in self-assembled photosynthetic centers of minimal protocells / A. Tamulis [and others]
- Optimizing the electronic properties of carbon nanotubes using amphoteric doping / Bobby G. Sumpter and Vincent Meunier
- Using order and nanoconfinement to tailor semiconducting polymers: a combined experimental and multiscale computational study / Michael L. Drummond [and others]
- Coarse grained-to-atomistic mapping algorithm: a tool for multiscale simulations / Steven O. Nielsen [and others]
- Microscopic insights into the dynamics of protein-solvent mixtures / Taner E. Dirama and Gustavo A. Carri
- Mesoscale simulations of surface-modified nanospheres in solvents / Sanat Mohanty
- Fixing interatomic potentials using multiscale modeling: ad hoc schemes for coupling atomic and continuum simulations / Clifford W. Padgett [and others]
- Fully analytic implementation of density functional theory for efficient calculations on large molecules / Rajendra R. Zope and Brett I. Dunlap
- Aluminum nanoparticles: accurate potential energy functions and physical properties / Nathan E. Schultz [and others]
- Large-scale Monte Carlo simulations for aggregation, self-assembly, and phase equilibria / Jake L. Rafferty [and others]
- New QM/MM models for multiscale simulation of phosphoryl transfer reactions in solution / Kwangho Nam, Jiali Gao and Darrin M. York
- Modeling the thermal decomposition of large molecules and nanostructures / Marc R. Nyden, Stanislav I. Stoliarov and Vadim D. Knyazev
- Predicting dynamic mesoscale structure of commercially relevant surfactant solutions / Fiona Case.