Modelling of Minerals and Silicated Materials

• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Άλλοι συγγραφείς: Silvi, Bernard (Επιμελητής έκδοσης), D’Arco, Philippe (Επιμελητής έκδοσης)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Dordrecht : Springer Netherlands, 2002.
• Σειρά: Topics in Molecular Organization and Engineering, 15
• Θέματα: Chemistry.; Inorganic chemistry.; Mineralogy.; Condensed matter.; Materials science.; Inorganic Chemistry.; Characterization and Evaluation of Materials.; Condensed Matter Physics.

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...

Πίνακας περιεχομένων:

• 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.