Multiscale Simulation Methods for Nanomaterials

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:
Contributors vii Preface xi 1 Overview of Multiscale Simulation Methods for Materials 1 Sanat 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 9 A. Tamulis, V. Tamulis, H. Ziock, and S. Rasmussen 3 Optimizing the Electronic Properties of Carbon Nanotubes Using Amphoteric Doping 29 Bobby G. Sumpter and Vincent Meunier 4 Using Order and Nanoconfinement to Tailor Semiconducting Polymers: A Combined Experimental and Multiscale Computational Study 47 Michael L. Drummond, Bobby G. Sumpter, Michael D. Barnes, William A. Shelton, Jr., and Robert J. Harrison 5 Coarse Grained-to-Atomistic Mapping Algorithm: A Tool for Multiscale Simulations 73 Steven O. Nielsen, Bernd Ensing, Preston B. Moore, and Michael L. Klein 6 Microscopic Insights into the Dynamics of Protein–Solvent Mixtures 89 Taner E. Dirama and Gustavo A. Carri 7 Mesoscale Simulations of Surface-Modified Nanospheres in Solvents 127 Sanat Mohanty 8 Fixing Interatomic Potentials Using Multiscale Modeling: Ad Hoc Schemes for Coupling Atomic and Continuum Simulations 141 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 157 Rajendra R. Zope and Brett I. Dunlap 10 Aluminum Nanoparticles: Accurate Potential Energy Functions and Physical Properties 169 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 189 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 Multiscale Simulation of Phosphoryl Transfer Reactions in Solution 201 Kwangho Nam, Jiali Gao, and Darrin M. York 13 Modeling the Thermal Decomposition of Large Molecules and Nanostructures 219 Marc R. Nyden, Stanislav I. Stoliarov, and Vadim D. Knyazev 14 Predicting Dynamic Mesoscale Structure of Commercially Relevant Surfactant Solutions 245 Fiona Case Index 271

About the Author :
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.