Modelling of Minerals and Silicated Materials

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.

Klappentext

The modelling of minerals and silicated materials presents a challenge for theoretical solid state physicists, quantum chemists and molecular dynamicists. Its possible applications lie in different fields ranging from earth science to the design of new materials. It is worth noting that the modelling of such materials has been promoted first by the earth science community who need realistic estimates of the high-temperature and high pressure properties of the minerals present in the mantle in order to build realistic models for the dynamics of the earth's interior. The difficulty of such modelling is due to the diversity of elements and types of bonding involved in such systems and also to the numerous polymorphs which correspond to a given chemical composition. This collection of contributions aims to report on the most efficient and reliable modelling approaches and to give the present state of the art. Audience: Research physicists, chemists and earth scientists whose work involves minerals and silicated materials.

Inhalt
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.