
pmid: 15664897
We review how molecular dynamics computer simulations are providing a comprehensive picture of the behaviour of silica, as modelled by the van Beest–Kramer–van Santen (BKS) potential. We have recently evaluated a number of key properties of this model system: the phase diagram, including melting lines of three crystal phases; the equation of state and free energy of the liquid phase; the dynamical equation of state; the average energy of inherent structures, and configurational entropy, associated with the potential energy landscape of the liquid; and a characterization of the local coordination environments in the supercooled liquid. The results reveal the interplay among a number of phenomena, in particular, the relationship between the energy landscape and the fragile–to–strong crossover of the liquid dynamics; and the relation of both of these to the possibility of a liquid–liquid phase transition in the supercooled liquid.
Models, Molecular, Crystallography, Macromolecular Substances, Molecular Conformation, Temperature, Silicon Dioxide, Phase Transition, Solutions, Energy Transfer, Models, Chemical, Computer Simulation
Models, Molecular, Crystallography, Macromolecular Substances, Molecular Conformation, Temperature, Silicon Dioxide, Phase Transition, Solutions, Energy Transfer, Models, Chemical, Computer Simulation
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