发表机构
University of Milan; Göttingen; Mahila Mahavidyalaya (MMV), Banaras Hindu University; Banaras Hindu University（米兰大学; 哥廷根; 贝拿勒斯印度教大学女子学院（MMV）; 贝拿勒斯印度教大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本研究结合理论与分子动力学模拟，揭示幂律倒数势玻璃形成混合物的类玻璃动力学特性，提出含交叉温度T_a的理论框架，证实其遵循密度-温度标度，可统一描述热力学与动力学并预测宽密度范围弛豫行为。
AI 中文摘要
我们结合理论与大规模分子动力学模拟，研究了通过幂律倒数（IPL）势相互作用的玻璃形成混合物的动力学减慢现象。我们测量了静态对关联函数、构象熵、固有结构能量以及结构弛豫时间。采用理论框架计算结构弛豫时间τ_α，其与模拟结果吻合度极高。该理论识别出定义弛豫协同性的局部结构序，并提出由涨落诱导的参数ψ(T)及交叉温度T_a，二者可表征类玻璃动力学的密度与温度依赖性。此外，我们利用独立的动力学与热力学判据确定交叉温度，并将其与理论预测的交叉温度T_a进行对比。结果表明，弛豫动力学遵循密度-温度标度，与热力学性质类似，通过密度和温度的适当组合形成的变量Γ实现，这是IPL相互作用的特征。最后，我们证明，当将不同密度下获得的过剩热力学和动力学量作为约化温度T/T_a（或T_a/T）的函数绘制时，数据会汇聚成主曲线，理论与模拟结果吻合度极佳。这些标度关系为IPL系统的热力学与动力学提供了统一描述，可通过单一状态点的数据预测宽密度范围内的弛豫行为。
英文摘要
We investigate the slowing down of dynamics in a glass-forming mixture interacting via an inverse-power-law (IPL) potential using a combination of theory and large-scale molecular dynamics simulations. We measure the static pair-correlation function, configurational entropy, inherent-structure energy, and structural relaxation time. We employ a theoretical framework to calculate the structural relaxation time $τ_α$, which is found to be in very good agreement with the simulation results. The theory identifies a local structural order which defines the cooperativity of the relaxation and brings forth a fluctuation induced parameter $ψ( T )$ and a crossover temperature $T_a$ that characterize the density and temperature dependence of the glassy dynamics. Furthermore, we determine a crossover temperature using independent dynamical and thermodynamic criteria and compare with the theoretically predicted crossover temperature $T_a$. Relaxation dynamics is shown to obey density-temperature scaling, similar to thermodynamic properties, in terms of a variable $Γ$ formed by an appropriate combination of density and temperature, characteristic of IPL interactions. Finally, we show that, when the excess thermodynamic and dynamic quantities obtained at different densities are plotted as functions of the reduced temperature $T/T_a$ (or $T_a/T$), the data collapse onto master curves with excellent agreement between theory and simulation. These scaling relations provide a unified description of the thermodynamics and dynamics in IPL systems, enabling the prediction of relaxation behavior over a wide range of densities from data at a single state point.
Comments13 pages, 17 figures
