Year: 2003
Type: article
Abstract: We calculate the density of states of a binary Lennard-Jones glass using a recently proposed Monte Carlo algorithm. Unlike traditional molecular simulation approaches, the algorithm samples distinct configurations according to self-consistent estimates of the density of states, thereby giving rise to uniform internal-energy histograms. The method is applied to simulate the equilibrium, low-temperature thermodynamic properties of a widely studied glass former consisting of a binary mixture of Lennard-Jones particles. We show how a density-of-states algorithm can be combined with particle identity swaps and configurational bias techniques to study that system. Results are presented for the energy and entropy below the mode coupling temperature.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1594180
Authors: Roland Faller, Juan J. de Pablo
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2072610596