Multiscale Simulation Methods for Nanomaterials

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 viiPreface xi1 Overview of Multiscale Simulation Methods for Materials 1Sanat Mohanty and Richard B. Ross2 Influence of Water and Fatty Acid Molecules on Quantum Photoinduced Electron Tunneling in Self-Assembled Photosynthetic Centers of Minimal Protocells 9A. Tamulis, V. Tamulis, H. Ziock, and S. Rasmussen3 Optimizing the Electronic Properties of Carbon Nanotubes Using Amphoteric Doping 29Bobby G. Sumpter and Vincent Meunier4 Using Order and Nanoconfinement to Tailor Semiconducting Polymers: A Combined Experimental and Multiscale Computational Study 47Michael L. Drummond, Bobby G. Sumpter, Michael D. Barnes, William A. Shelton, Jr., and Robert J. Harrison5 Coarse Grained-to-Atomistic Mapping Algorithm: A Tool for Multiscale Simulations 73Steven O. Nielsen, Bernd Ensing, Preston B. Moore, and Michael L. Klein6 Microscopic Insights into the Dynamics of Protein–Solvent Mixtures 89Taner E. Dirama and Gustavo A. Carri7 Mesoscale Simulations of Surface-Modified Nanospheres in Solvents 127Sanat Mohanty8 Fixing Interatomic Potentials Using Multiscale Modeling: Ad Hoc Schemes for Coupling Atomic and Continuum Simulations 141Clifford W. Padgett, J. David Schall, J.Wesley Crill, and Donald W. Brenner9 Fully Analytic Implementation of Density Functional Theory for Efficient Calculations on Large Molecules 157Rajendra R. Zope and Brett I. Dunlap10 Aluminum Nanoparticles: Accurate Potential Energy Functions and Physical Properties 169Nathan E. Schultz, Ahren W. Jasper, Divesh Bhatt, J. Ilja Siepmann, and Donald G. Truhlar11 Large-Scale Monte Carlo Simulations for Aggregation, Self-Assembly, and Phase Equilibria 189Jake L. Rafferty, Ling Zhang, Nikolaj D. Zhuravlev, Kelly E. Anderson, Becky L. Eggimann, Matthew J. McGrath, and J. Ilja Siepmann12 New QM/MM Models for Multiscale Simulation of Phosphoryl Transfer Reactions in Solution 201Kwangho Nam, Jiali Gao, and Darrin M. York13 Modeling the Thermal Decomposition of Large Molecules and Nanostructures 219Marc R. Nyden, Stanislav I. Stoliarov, and Vadim D. Knyazev14 Predicting Dynamic Mesoscale Structure of Commercially Relevant Surfactant Solutions 245Fiona CaseIndex 271