Multiscale Simulation Methods for Nanomaterials

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.