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二元 Lennard-Jones 系统中的单参数老化

Single-parameter aging in a binary Lennard-Jones system.

作者信息

Mehri Saeed, Ingebrigtsen Trond S, Dyre Jeppe C

机构信息

Glass and Time, IMFUFA, Department of Science and Environment, Roskilde University, P.O. Box 260, DK-4000 Roskilde, Denmark.

出版信息

J Chem Phys. 2021 Mar 7;154(9):094504. doi: 10.1063/5.0039250.

Abstract

This paper studies physical aging by computer simulations of a 2:1 Kob-Andersen binary Lennard-Jones mixture, a system that is less prone to crystallization than the standard 4:1 composition. Starting from thermal-equilibrium states, the time evolution of the following four quantities is monitored by following up and down jumps in temperature: potential energy, virial, average squared force, and the Laplacian of the potential energy. Despite the fact that significantly larger temperature jumps are studied here than in typical similar experiments, to a good approximation, all four quantities conform to the single-parameter-aging scenario derived and validated for small jumps in experiments [T. Hecksher, N. B. Olsen, and J. C. Dyre, J. Chem. Phys. 142, 241103 (2015)]. As a further confirmation of single-parameter aging with a common material time for the four different quantities monitored, their relaxing parts are found to be almost identical for all temperature jumps.

摘要

本文通过对2:1的Kob-Andersen二元 Lennard-Jones混合物进行计算机模拟来研究物理老化,该系统比标准的4:1组成更不易结晶。从热平衡态开始,通过跟踪温度的上下跳跃来监测以下四个量随时间的演化:势能、维里系数、平均平方力和势能的拉普拉斯算子。尽管这里研究的温度跳跃比典型的类似实验中的要大得多,但在良好的近似下,所有这四个量都符合在实验中针对小跳跃推导并验证的单参数老化情形 [T. Hecksher, N. B. Olsen, and J. C. Dyre, J. Chem. Phys. 142, 241103 (2015)]。作为对这四个不同监测量具有共同物质时间的单参数老化的进一步证实,发现它们的松弛部分对于所有温度跳跃几乎都是相同的。

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