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.

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

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.

The latest molecular modeling tools for materials simulation

This book stems from the proceedings of an American Chemical Society symposium, Large-Scale Molecular Dynamics, Nanoscale, and Mesoscale Modeling and Simulation: Bridging the Gap, which delved into the latest methodologies and applications for large-scale, multiscale, and mesoscale modeling and simulation. Collectively, the articles explore an arsenal of molecular modeling tools for simulations in academic and industrial settings. You get an overview of the methods for simulation of materials using the latest understanding of molecular scale, nanoscale, mesoscale, and macroscale phenomena.

Practical in focus, the book explores the strengths and weaknesses of all the methods under discussion, helping you determine the most appropriate ones for your own simulation. The authors present real-world applications of simulated and synthesized materials, including organic-, inorganic-, bio-, and nanomaterials. You'll learn about some of the most cutting-edge modeling and simulation methods. For example, the book covers the latest mesoscale methodologies, which are just now becoming viable due to increased computing speed and capabilities.

The contributors—researchers and practitioners in academia, government, and industry—are leading innovators in molecular modeling from around the world. The two editors, both experienced practitioners in materials research and development, have carefully reviewed each article to ensure thoroughness, accuracy, and clarity.

For simulation novices, this book offers the latest research findings in this rapidly growing and cutting-edge field, enabling them to quickly come up to speed and determine which research approaches are optimal for their particular needs. More experienced practitioners will discover novel approaches and alternatives to assist them in advancing their own research by developing new methodologies and finding new applications.