Comparing the density of states of binary Lennard-Jones glasses in bulk and film.
We used Wang-Landau density of states Monte Carlo to study a binary Lennard-Jones glass-forming mixture in bulk and films between noninteracting walls. Thermodynamic properties are calculated using two different ensembles and film data are compared with the bulk. Bulk properties are in good agreement with previous simulations. We confirm the formation of a glass using various properties, e.g., energy, heat capacity, and pressure with temperature. We find a change in slope in the energy per particle and pressure as a function of temperature. We do not find any defined crystal structure. A higher glass transition temperature is found for the film.
Ghosh
Jayeeta
J
Department of Chemical Engineering and Materials Science, University of California, Davis, California 95616, USA.
Faller
Roland
R
D000465:Algorithms; D003198:Computer Simulation; D008567:Membranes, Artificial; D008956:Models, Chemical; D009010:Monte Carlo Method; D044367:Phase Transition; D011312:Pressure; D013696:Temperature; D013816:Thermodynamics
D008567:Membranes, Artificial