Multiscale simulation methods for nanomaterials:
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Bibliographic Details
Format: Electronic eBook
Language:English
Published: Hoboken, N.J. Wiley-Interscience c2008
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Online Access:FAW01
FAW02
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Item Description:Includes bibliographical references and index
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 ... [et al.] -- 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 ... [et al.] -- Coarse grained-to-atomistic mapping algorithm: a tool for multiscale simulations / Steven O. Nielsen ... [et al.] -- 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 ... [et al.] -- 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 ... [et al.] -- Large-scale Monte Carlo simulations for aggregation, self-assembly, and phase equilibria / Jake L. Rafferty ... [et al.] -- 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
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 macroscale phenomena
Physical Description:1 Online-Ressource (xiv, 275 p., [8] p. of plates)
ISBN:047019166X
9780470191668

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