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Modelling of Minerals and Silicated Materials

  • Book
  • © 2002

Overview

Editors:
  1. Bernard Silvi

    1. Laboratoire de Chimie Théorique, Université Pierre et Marie Curie, Paris, France

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    You can also search for this editor in PubMed   Google Scholar

  2. Philippe D’Arco

    1. Ecole Normale Supérieure, Laboratoire de Géologie, Paris, France

    View editor publications

    You can also search for this editor in PubMed   Google Scholar

Part of the book series: Topics in Molecular Organization and Engineering (MOOE, volume 15)

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Table of contents (10 chapters)

  1. Front Matter

    Pages i-ix
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  2. The Structural Properties of Silica Using Classical and Quantum Interatomic Forces

    • James R. Chelikowsky, Nitin R. Keskar, Nadia Binggeli
    Pages 1-37

  3. High Pressure Studies of Mantle Minerals by Ab initio Variable Cell Shape Molecular Dynamics

    • Renata M. Wentzcovitch, G. David Price
    Pages 39-61

  4. Calculation of Mineral Properties with the Electron Gas Model

    • Roy G. Gordon, Daniel J. Lacks
    Pages 63-79

  5. Advances in Electron-gas Potential Models: Applications to Some Candidate Lower Mantle Minerals

    • M. S. T. Bukowinski, A. Chizmeshya, G. H. Wolf, H. Zhang
    Pages 81-112

  6. Quantum-mechanical and Classical Simulations of Mg-Ca Carbonates

    • Michele Catti, Alessandro Pavese
    Pages 113-156

  7. The SIO Bond and Electron Density Distributions

    • G. V. Gibbs, F. C. Hill, M. B. Boisen Jr
    Pages 157-178

  8. The Nature of Silicon-oxygen Bonds in Silica Polymorphs

    • B. Silvi, A. Savin, F. R. Wagner
    Pages 179-199

  9. Molecular Dynamics Simulation of Silica with a First-principles Interatomic Potential

    • Shinji Tsuneyuki
    Pages 201-226

  10. Molecular Dynamics Simulation of Silicate Glasses

    • A. N. Cormack, Yuan Cao
    Pages 227-271

  11. Application of the Partial Charge Model to the Aqueous Chemistry of Silica and Silicates

    • Marc Henry
    Pages 273-334

  12. Back Matter

    Pages 335-341
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Keywords

About this book

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 systems. Moreover, one has to consider infinite systems: either perfect cr- tals or glasses and melts. In the solid state a given chemical composition gives rise to numerous polymorphs, geometricallycloselyrelated. These polymorphs have very similar energies and related thermodynamical pr- erties which explain the complexity of their phase diagrams. The modeling of silicates and minerals covers a wide field of applications ranging from basic research to technology, from Solid State Physics to Earth and Planetary science. The use of modeling techniques yields information of different nature. In the case of chemical studies, we can mention inv- tigations on catalytic processes occurring on surfaces and in zeolite cages. These calculations find possible applications in chemical engineering, in particular in the oil industry.

Editors and Affiliations

  • Laboratoire de Chimie Théorique, Université Pierre et Marie Curie, Paris, France

    Bernard Silvi

  • Ecole Normale Supérieure, Laboratoire de Géologie, Paris, France

    Philippe D’Arco

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