1. Edition - February 2008
125.- Euro
2008. 276 Pages, Hardcover
- Monograph -
ISBN-10: 0-470-10528-3
ISBN-13: 978-0-470-10528-3 - John Wiley & Sons






Sample Chapter

Short description
Molecular modeling is the fastest, most economical way to predict properties of a material. The method combines computational chemistry techniques with graphics visualization for simulating and predicting the structure, chemical processes, and properties of materials. Multiscale Simulation Methods for Materials explores the impact of using an arsenal of state-of-the-art molecular modeling tools for various simulations in industrial settings. It provides an overview of the current methods for providing atomistic simulation of a broad range of materials using today's increased understanding of molecular-, nano-, meso-, and macro-scale phenomena. The strengths and weaknesses of the methods are discussed.

From the 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).