Multiscale Simulation Methods for Nanomaterials

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