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9780470191668

Multiscale Simulation Methods for Nanomaterials

by ;
  • ISBN13:

    9780470191668

  • ISBN10:

    047019166X

  • Format: eBook
  • Copyright: 2008-02-01
  • Publisher: Wiley-Interscience
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List Price: $155.00
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Summary

This book stems from the American Chemical Society symposium, Large Scale Molecular Dynamics, Nanoscale, and Mesoscale Modeling and Simulation: Bridging the Gap, that delved into the latest methodologies and applications for largescale, multiscale, and mesoscale modeling and simulation. It presents real-world applications of simulated and synthesized materials, including organic-, inorganic-, bio-, and nanomaterials, and helps readers determine the best method for their simulation. It gets novices up to speed quickly and helps experienced practitioners discover novel approaches and alternatives.

Table of Contents

Overview of Multi-Scale Simulation Methods for Materials
Influence of Water and Fatty Acid Molecules on Quantum Photoinduced Electron Tunneling in Self-Assembled Photosynthetic Centers of Minimal Protocells
Optimizing the Electronic Properties of Carbon Nanotubes using Amphoteric Doping
Using Order and Nanoconfinement to Tailor Semiconducting Polymers - A Combined Experimental and Multiscale Computational Study
Coarse Grain to Atomistic Mapping Algorithm: A Tool for Multiscale Simulations
Microscopic Insights into the Dynamics of Protein-Solvent Mixtures
Mesoscale Simulations of Surface Modified Nanospheres in Solvents
Fixing Interatomic Potentials Using Multiscale Modeling: ad hoc Schemes for Coupling Atomic and Continuum Simulations
Fully Analytic Implementation of Density Functional Theory for Efficient Calculations on Large Molecules
Al Nanoparticles: Accurate Potential Energy Functions and Physical Properties
Large-scale Monte Carlo Simulations for Aggregation, Self-Assembly and Phase Equilibria
New QM/MM Models for Multi-scale Simulation of Phosphoryl Transfer Reactions in Solution
Modeling the Thermal Decomposition of Large Molecules and Nanostructures
Predicting Dynamic Mesoscale Structure of Commercially Relevant Surfactant Solutions
Table of Contents provided by Publisher. All Rights Reserved.

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