Modelling of Minerals and Silicated Materials

• Corporate Author: SpringerLink (Online service)
• Other Authors: Silvi, Bernard. (Editor), DỚ"Arco, Philippe. (Editor)
• Format: Electronic
• Language: English
• Published: Dordrecht : Springer Netherlands, 2002.
• Series: Topics in Molecular Organization and Engineering, 15
• Subjects: Chemistry.; Inorganic chemistry.; Mineralogy.; Condensed matter.; Materials science.; Inorganic Chemistry.; Characterization and Evaluation of Materials.; Condensed Matter Physics.
• Online Access: View fulltext via EzAccess

The modeling of minerals and silicated materials is a. difficult challenge faced by Solid StatePhysics, Quantum Chemistry and Molecular Dynamics communities. The difficulty of such a modeling is due to the wide diversity of elements, including heavy atoms,and types of bonding involved in such system...

Table of Contents:

• The Structural Properties of Silica Using Classical and Quantum Interatomic Forces
• High Pressure Studies of Mantle Minerals by Ab initio Variable Cell Shape Molecular Dynamics
• Calculation of Mineral Properties with the Electron Gas Model
• Advances in Electron-gas Potential Models: Applications to Some Candidate Lower Mantle Minerals
• Quantum-mechanical and Classical Simulations of Mg-Ca Carbonates
• The SIO Bond and Electron Density Distributions
• The Nature of Silicon-oxygen Bonds in Silica Polymorphs
• Molecular Dynamics Simulation of Silica with a First-principles Interatomic Potential
• Molecular Dynamics Simulation of Silicate Glasses
• Application of the Partial Charge Model to the Aqueous Chemistry of Silica and Silicates.