Molecular Modeling Techniques In Material Sciences

Description:
Increasingly useful in materials research and development, molecular modeling is a method that combines computational chemistry techniques with graphics visualization for simulating and predicting the structure, chemical processes, and properties of materials. 'Molecular Modeling Techniques in Materials Science' explores the impact of using molecular modeling for various simulations in industrial settings. It provides an overview of commonly used methods in atomistic simulation of a broad range of materials, including oxides, superconductors, semiconductors, zeolites, glass, and nanomaterials. The book presents information on how to handle different materials and how to choose an appropriate modeling method or combination of techniques to better predict material behavior and pinpoint effective solutions. Discussing the advantages and disadvantages of various approaches, the authors develop a framework for identifying objectives, defining design parameters, measuring accuracy/accounting for error, validating and assessing various data collected, supporting software needs, and other requirements for planning a modeling project. The book integrates the remarkable developments in computation, such as advanced graphics and faster, cheaper workstations and PCs with new advances in theoretical techniques and numerical algorithms. 'Molecular Modeling Techniques in Materials Science' presents the background and tools for chemists and physicists to perform in-silico experiments to understand relationships between the properties of materials and the underlying atomic structure. These insights result in more accurate data for designing application-specific materials that withstand real process conditions, including hot temperatures and high pressures.

Table of Contents:
Scope of Materials Modeling Introduction Theoretical Methods Getting Started on a Modeling Project General Structure of Molecular Modeling Programs Computer Hardware Software Related to Materials Modeling Metal Oxides Introduction Electronic Structure Methods Force Field Methods Microporous Materials Introduction Ab Initio and Density Functional Methods Force Field Calculations A Case Study -- Methanol Adsorption on Bridging Hydroxyl Groups Glass Introduction Simulation of Silica Glass Alkali Silicate Glasses Aluminosilicate, Borosilicate and Other Glasses Simulation of Glass Surface and Diffusion Calculation of Glass Properties Semiconductors and Superconductors Semiconductors Superconductors Nanomaterials Introduction Carbon Nanotubes (CNTs) Nanowires and Nanoribbons Theoretical Background Quantum Chemistry Vibrational Spectra Statistical Mechanics Molecular Mechanics Combining Quantum Mechanics and Force Fields A' Embedding Monte Carlo Calculations Molecular Dynamics Calculations Grand Canonical Molecular Dynamics Appendix Common Abbreviations in Computational Chemistry Basis Set Naming Conventions Atomic Units References Index