Achieving long time scale simulations of glass-forming systems

John C. Mauro, Jincheng Du

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

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.

Original languageEnglish (US)
Pages (from-to)122-133
Number of pages12
JournalComputational and Theoretical Chemistry
Volume987
DOIs
StatePublished - May 1 2012

Fingerprint

Glass
glass
Kinetics
simulation
Monte Carlo Method
Glass transition
Enthalpy
kinetics
Monte Carlo methods
transition points
Sampling
Monte Carlo method
enthalpy
sampling

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

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Achieving long time scale simulations of glass-forming systems. / Mauro, John C.; Du, Jincheng.

In: Computational and Theoretical Chemistry, Vol. 987, 01.05.2012, p. 122-133.

Research output: Contribution to journalArticle

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