Multiscale Simulation Methods for

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.

Richard B. Ross, PhD, has been a member of 3M Company's Corporate Materials Modeling Group since 1997. Dr. Ross's research at 3M focuses on applying computational chemical modeling methods to a wide range of research applications. He has coauthored thirty-three scientific articles, including five book chapters, and coedited a symposium proceedings book.

Sanat Mohanty, PhD, is a research scientist at 3M Company's Corporate Research Lab, focusing on the development of materials by manipulating self-assemblies of small molecules. Dr. Mohanty has written more than a dozen peer-reviewed journal papers, three book chapters, plus a chapter in the Encyclopedia of Chemical Processing on mesoscale modeling and analysis.

Contributors	p. vii
Preface	p. xi
Overview of Multiscale Simulation Methods for Materials	p. 1
Influence of Water and Fatty Acid Molecules on Quantum Photoinduced Electron Tunneling in Self-Assembled Photosynthetic Centers of Minimal Protocells	p. 9
Optimizing the Electronic Properties of Carbon Nanotubes Using Amphoteric Doping	p. 29
Using Order and Nanoconfinement to Tailor Semiconducting Polymers: A Combined Experimental and Multiscale Computational Study	p. 47
Coarse Grained-to-Atomistic Mapping Algorithm: A Tool for Multiscale Simulations	p. 73
Microscopic Insights into the Dynamics of Protein-Solvent Mixtures	p. 89
Mesoscale Simulations of Surface-Modified Nanospheres in Solvents	p. 127
Fixing Interatomic Potentials Using Multiscale Modeling: Ad Hoc Schemes for Coupling Atomic and Continuum Simulations	p. 141
Fully Analytic Implementation of Density Functional Theory for Efficient Calculations on Large Molecules	p. 157
Aluminum Nanoparticles: Accurate Potential Energy Functions and Physical Properties	p. 169
Large-Scale Monte Carlo Simulations for Aggregation, Self-Assembly, and Phase Equilibria	p. 189
New QM/MM Models for Multiscale Simulation of Phosphoryl Transfer Reactions in Solution	p. 201
Modeling the Thermal Decomposition of Large Molecules and Nanostructures	p. 219
Predicting Dynamic Mesoscale Structure of Commercially Relevant Surfactant Solutions	p. 245
Index	p. 271
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Multiscale Simulation Methods for Nanomaterials

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