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Full Description
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.
Contents
1. Overview of Multi-Scale Simulation Methods for Materials (Sanat S. 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 (A. Tamulis, V. Tamulis, H. Ziock, and S. Rasmussen).
3. Optimizing the Electronic Properties of Carbon Nanotubes using Amphoteric Doping (Bob G. Sumpter and Vincent Meunier).
4. Using Order and Nanoconfinement to Tailor Semiconducting Polymers - A Combined Experimental and Multiscale Computational Study (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 for Multiscale Simulations (Steven O. Nielsen, Bernd Ensing, Preston B. Moore, and Michael L. Klein).
6. Microscopic Insights into the Dynamics of Protein-Solvent Mixtures (Taner E. Dirama and Gustavo A. Carri).
7. Mesoscale Simulations of Surface Modified Nanospheres in Solvents (Sanat Mohanty).
8. Fixing Interatomic Potentials Using Multiscale Modeling: ad hoc Schemes for Coupling Atomic and Continuum Simulations (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 (Rajendra R. Zope and Brett I. Dunlap).
10. Al Nanoparticles: Accurate Potential Energy Functions and Physical Properties (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 (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 Multi-scale Simulation of Phosphoryl Transfer Reactions in Solution (Kwangho Nam, Jiali Gao, and Darrin M. York).
13. Modeling the Thermal Decomposition of Large Molecules and Nanostructures (Marc R. Nyden, Stanislav I. Stoliarov, and Vadim D. Knyazev).
14. Predicting Dynamic Mesoscale Structure of Commercially Relevant Surfactant Solutions (Fiona Case).
