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.

• 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).