Large-scale simulations of sodium silicate glasses

作者：Adkins Laura^*; Cormack Alastair

来源：Journal of Non-Crystalline Solids, 2011, 357(14): 2538-2541.

DOI：10.1016/j.jnoncrysol.2011.03.012

• Molecular dynamics
• Sodium silicate glass
• Large-scale system
• Configurational thermostat

Half million and million atom systems of sodium silicate glass have been simulated using classical molecular dynamics, and their structures have been examined. Although the structural features are reasonable for the intended glasses, and have a lower configurational energy than smaller systems, they contain features which are indicative of an effective internal, or configurational, temperature higher than the target temperature. This observation is ascribed to the use of a thermostat which controls only the kinetic energy, or momenta, of the particles, and because of the non-equilibrium nature of the simulations, there is no requirement that the potential, or configurational, energy and kinetic energy be coupled. The use of alternative thermostats is suggested.

• 出版日期2011-7-1