Hybrid Monte Carlo simulation of a glass-forming binary mixture.
We propose a different, hybrid Monte Carlo algorithm that combines configurational bias particle swaps with parallel tempering. We use this algorithm to simulate a standard model of a glass-forming binary mixture above and below the so-called mode-coupling temperature T(MCT). We find that an ansatz that was used previously to extrapolate thermodynamic quantities to temperatures below T(MCT) breaks down in the vicinity of the mode-coupling temperature. We also find that the Adam-Gibbs relations D(alpha)exp(-a/TS(c)) and tau(alpha)exp(b/TS(c)), which connect the diffusion coefficient D and the relaxation time tau with the configurational entropy S(c), are valid for all temperatures for which the configurational and vibrational contributions to the free energy decouple.
Flenner
E
E
Department of Chemistry, Colorado State University, Fort Collins, Colorado 80523, USA.
Szamel
G
G