Simulated silica

Philos Trans A Math Phys Eng Sci. 2005 Feb 15;363(1827):525-33; discussion 534-5. doi: 10.1098/rsta.2004.1506.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't
  • Review

MeSH terms

  • Computer Simulation
  • Crystallography / methods
  • Energy Transfer*
  • Macromolecular Substances / chemistry*
  • Models, Chemical*
  • Models, Molecular*
  • Molecular Conformation
  • Phase Transition
  • Silicon Dioxide / chemistry*
  • Solutions / chemistry
  • Temperature

Substances

  • Macromolecular Substances
  • Solutions
  • Silicon Dioxide