研究目的
Investigating the medium range order and configurational entropy of vitreous silica through molecular dynamics simulations to understand the glass transition phenomenon.
研究成果
The study concludes that medium range order in vitreous silica, characterized by basic ring distributions, is robust to thermodynamic conditions and potential sets. Configurational entropy, evaluated through ideal mixing of structural units, shows excellent agreement with experimental specific heat capacity drops at the glass transition, suggesting that the glass transition should be identified with a change of entropy rather than enthalpy.
研究不足
The study is limited by the extremely short simulation times of molecular dynamics, resulting in very high cooling rates that may affect the transferability of the results to real glass. Additionally, the direct comparison of simulated and real glasses is impaired by the dependence of glass properties on the cooling rate.