Jörg-Rüdiger Hill, Lalitha Subramanian, Amitesh Maiti

Molecular Modeling Techniques in Material Sciences

• Gebundenes Buch

Produktbeschreibung

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.

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Produktdetails

• Verlag: CRC Press
• Seitenzahl: 328
• Erscheinungstermin: 1. März 2005
• Englisch
• Abmessung: 243mm x 161mm x 21mm
• Gewicht: 590g
• ISBN-13: 9780824724191
• ISBN-10: 0824724194
• Artikelnr.: 21957668

Autorenporträt

Jörg-Rüdiger Hill, Lalitha Subramanian, Amitesh Maiti

Inhaltsangabe

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 - 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.
Scope of Materials Modeling - Metal Oxides - Microporous Materials -
Semiconductors and Superconductors - Nanomaterials - Theoretical Background