TY - JOUR
T1 - Achieving long time scale simulations of glass-forming systems
AU - Mauro, John C.
AU - Du, Jincheng
N1 - Funding Information:
J.C.M. would like to acknowledge valuable discussions with Roger J. Loucks and Arun K. Varshneya of Alfred University and Prabhat K. Gupta of the Ohio State University. J.D. acknowledges support of the work from National Science Foundation Division (DMR-0907593).
PY - 2012/5/1
Y1 - 2012/5/1
N2 - 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.
AB - 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.
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U2 - 10.1016/j.comptc.2011.06.011
DO - 10.1016/j.comptc.2011.06.011
M3 - Article
AN - SCOPUS:84859146004
SN - 2210-271X
VL - 987
SP - 122
EP - 133
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
ER -