Molecular Modeling Techniques In Material Sciences

This book explores the use of molecular modeling and simulation for designing application-specific materials that withstand real process conditions. The authors develop a framework for identifying objectives, defining design parameters, and other requirements for planning a modeling project. They present key information on how to handle different materials, including oxides, superconductors, semiconductors, zeolites, glass, and nanomaterials. They further integrate proven methods and computation tools, new advances in theoretical techniques and numerical algorithms, and techniques expected to become generally available in the near future.