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Posted: March 27, 2008

Multiscale Simulation Methods for Nanomaterials

(Nanowerk News) Molecular modelling, with greater accuracy than ever, allows for the fastest and most economical way of experimenting before creating a new product or material.
While the scientific world has generally not solved the problem, methods have been developed which are proving feasible in solving specific problems or predicting specific phenomena or properties. Led by editors who have expertise in this area, Multiscale Simulation Methods for Materials explores the impact of using an arsenal of molecular modelling tools for various simulations in industrial settings.
It provides an overview of the available methods for providing atomistic simulation of a broad range of materials using our increased understanding of molecular scale, nanoscale, mesoscale, and macroscale phenomena. The strengths and weaknesses of the methods at hand are discussed within a context of real-world examples. Unlike other texts, this book focuses on the most cutting-edge area within computational chemistry and molecular modelling: macromolecular simulations of a range of materials, and is aimed more toward the chemistry and chemical engineering communities than any previously published titles in this area.
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Title Index:
1. Overview of Multi-Scale Simulation Methods for Materials.
2. Influence of Water and Fatty Acid Molecules on Quantum Photoinduced Electron Tunneling in Self-Assembled Photosynthetic Centers of Minimal Protocells.
3. Optimizing the Electronic Properties of Carbon Nanotubes using Amphoteric Doping.
4. Using Order and Nanoconfinement to Tailor Semiconducting Polymers - A Combined Experimental and Multiscale Computational Study.
5. Coarse Grain to Atomistic Mapping Algorithm: A Tool for Multiscale Simulations.
6. Microscopic Insights into the Dynamics of Protein-Solvent Mixtures.
7. Mesoscale Simulations of Surface Modified Nanospheres in Solvents.
8. Fixing Interatomic Potentials Using Multiscale Modeling: ad hoc Schemes for Coupling Atomic and Continuum Simulations.
9. Fully Analytic Implementation of Density Functional Theory for Efficient Calculations on Large Molecules.
10. Al Nanoparticles: Accurate Potential Energy Functions and Physical Properties.
11. Large-scale Monte Carlo Simulations for Aggregation, Self-Assembly and Phase Equilibria.
12. New QM/MM Models for Multi-scale Simulation of Phosphoryl Transfer Reactions in Solution.
13. Modeling the Thermal Decomposition of Large Molecules and Nanostructures.
14. Predicting Dynamic Mesoscale Structure of Commercially Relevant Surfactant Solutions.
Source: Research and Markets
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