标题： 构型熵与量子液体的亚当-吉布斯关系 显示英文标题

标题： Configurational Entropy and Adam-Gibbs Relation for Quantum Liquids

摘要： 当液体接近玻璃态时，其动力学迅速减慢，在非常小的温度范围内可减慢几个数量级。 对于轻元素和含有氢的小分子（例如水），这一过程可能受到核量子效应（由于量子涨落/原子去局域化）的影响。 在本工作中，我们应用势能景观（PEL）形式和路径积分计算机模拟来研究遵循量子力学的Lennard-Jones二元混合物（LJBM）的低温行为。 我们表明，与经典液体的情况类似，（i）可以定义构型熵$S_{IS}$，并且（ii）将液体的扩散系数与其$S_{IS}$相关联的Adam-Gibbs方程适用于所研究的量子LJBM。 总体而言，我们的工作表明，一种理论方法——PEL形式——可以用来描述接近玻璃转变的低温液体，无论系统遵循经典力学还是量子力学。 显示英文摘要

摘要： As a liquid approaches the glass state, its dynamics slows down rapidly, by a few orders of magnitude in a very small temperature range. In the case of light elements and small molecules containing hydrogen (e.g., water), such a process can be affected by nuclear quantum effects (due to quantum fluctuations/atoms delocalization). In this work, we apply the potential energy landscape (PEL) formalism and path-integral computer simulations to study the low-temperature behavior of a Lennard-Jones binary mixture (LJBM) that obeys quantum mechanics. We show that, as for the case of classical liquids, (i) a configurational entropy $S_{IS}$ can be defined, and (ii) the Adam-Gibbs equation, which relates the diffusion coefficient of a liquid and its $S_{IS}$, holds for the studied quantum LJBM. Overall, our work shows that one theoretical approach, the PEL formalism, can be used to describe low-temperature liquids close to their glass transition, independently of whether the system obeys classical or quantum mechanics.