Simulated silica

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 lin...

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Bibliographic Details
Published in:Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences physical, and engineering sciences, 2005-02, Vol.363 (1827), p.525-535
Main Authors: Saika-Voivod, Ivan, Sciortino, Francesco, Grande, Tor, Poole, Peter H
Format: Article
Language:English
Subjects:
Atoms
Computer Simulation
Computer Simulations
Crossovers
Crystallography - methods
Crystals
Energy Landscape
Energy Transfer
Entropy
Liquid phases
Liquid-Liquid Transitions
Liquids
Macromolecular Substances - chemistry
Models, Chemical
Models, Molecular
Molecular Conformation
Phase diagrams
Phase Transition
Phase transitions
Silica
Silicon Dioxide - chemistry
Solutions - chemistry
Temperature
Thermodynamics
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Summary: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.
ISSN:1364-503X
1471-2962
DOI:10.1098/rsta.2004.1506