Ghosh Jayeeta, Faller Roland
Department of Chemical Engineering and Materials Science, University of California, Davis, California 95616, USA.
J Chem Phys. 2008 Mar 28;128(12):124509. doi: 10.1063/1.2883697.
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.
我们使用Wang-Landau态密度蒙特卡罗方法研究了二元 Lennard-Jones 玻璃形成混合物在体相以及非相互作用壁之间的薄膜中的情况。使用两种不同的系综计算热力学性质,并将薄膜数据与体相数据进行比较。体相性质与先前的模拟结果吻合良好。我们使用各种性质(例如能量、热容和压力随温度的变化)来确认玻璃的形成。我们发现每个粒子的能量和压力随温度变化的斜率发生了变化。我们未发现任何明确的晶体结构。对于薄膜,发现了更高的玻璃化转变温度。