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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
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