Glass and Time, IMFUFA, Department of Science and Environment, Roskilde University, P.O. Box 260, DK-4000 Roskilde, Denmark.
Phys Rev E. 2023 Feb;107(2-1):024609. doi: 10.1103/PhysRevE.107.024609.
This paper shows that the configurational temperature of liquid-state theory, T_{conf}, defines an energy scale, which can be used for adjusting model parameters of active Ornstein-Uhlenbeck particle (AOUP) models in order to achieve approximately invariant structure and dynamics upon a density change. The required parameter changes are calculated from the variation of a single configuration's T_{conf} for a uniform scaling of all particle coordinates. The resulting equations are justified theoretically for models involving a potential-energy function with hidden scale invariance. The validity of the procedure is illustrated by computer simulations of the Kob-Andersen binary Lennard-Jones AOUP model, showing the existence of lines of approximate invariance of the reduced-unit radial distribution function and time-dependent mean-square displacement.
本文表明,液态理论的组态温度 T_{conf} 定义了一个能量标度,可以用于调整活性 Ornstein-Uhlenbeck 粒子(AOUP)模型的模型参数,以实现在密度变化时结构和动力学的近似不变性。所需的参数变化是通过对所有粒子坐标进行均匀缩放时单个构型的 T_{conf} 的变化来计算的。对于涉及具有隐藏标度不变性的势能函数的模型,从理论上证明了这些方程的合理性。通过对 Kob-Andersen 双 Lennard-Jones AOUP 模型的计算机模拟来说明该过程的有效性,显示了约化单位径向分布函数和时变均方位移的近似不变性线的存在。