Achieving long time scale simulations of glass-forming systems

作者：Mauro John C^*; Du Jincheng

来源：Computational and Theoretical Chemistry, 2012, 987: 122-133.

DOI：10.1016/j.comptc.2011.06.011

• Glass
• Modeling
• Computer simulation
• Dynamics

Glass-forming systems have posed an especial challenge for atomistic simualtions given their complicated non-crystalline structure and the long time scales involved with glass transition and relaxation phenomena. In this article, we review two recent techniques for extending the time scales of these simulations. First, we describe the enthalpy landscape approach, which uses inherent structure and transition point mapping to develop a set of coarse-grained master equations for computing long time dynamics. Accounting for the broken ergodic nature of glass, these master equations can be solved on any arbitrary time scale. Second. we discuss the Kinetic Monte Carlo method and its application to glassy systems. Kinetic Monte Carlo provides an effective means of sampling rare events without losing the detailed atomistic description of the glass structure.

• 出版日期2012-5-1