玻璃化转变的现代计算研究
Modern computational studies of the glass transition
摘要：
经过几十年的努力，玻璃化转变和非晶材料的物理学继续吸引着广泛研究界的注意。自从上个世纪分子动力学和蒙特卡罗模拟出现以来，人们一直在数值模拟研究过冷液体和玻璃。计算机研究极大地促进了实验发现和理论发展，并构成了一个活跃和不断扩大的研究领域。我们在这篇评论中的目标是提供一个现代的视角。我们描述了需要超越规范的方法来攻击一个问题，这是出了名的困难，在时间尺度，长度尺度和物理观测。我们首先总结了最近的算法发展，以实现增强的采样和更快的平衡，使用副本交换方法，集群和交换蒙特卡罗算法，和其他技术。然后，我们回顾了这些新的工具提供的一些主要的最新进展，关于液体到玻璃化转变的统计力学描述，以及玻璃状固体的机械，振动和热性质。最后，我们描述了未来研究的一些重要挑战。
英文摘要：
The physics of the glass transition and amorphous materials continues to attract the attention of a wide research community after decades of effort. Supercooled liquids and glasses have been studied numerically since the advent of molecular dynamics and Monte Carlo simulations in the last century. Computer studies have greatly enhanced both experimental discoveries and theoretical developments and constitute an active and continually expanding research field. Our goal in this review is to provide a modern perspective on this area. We describe the need to go beyond canonical methods to attack a problem that is notoriously difficult in terms of time scales, length scales, and physical observables. We first summarise recent algorithmic developments to achieve enhanced sampling and faster equilibration using replica exchange methods, cluster and swap Monte Carlo algorithms, and other techniques. We then review some major recent advances afforded by these novel tools regarding the statistical mechanical description of the liquid-to-glass transition as well as the mechanical, vibrational and thermal properties of the glassy solid. We finally describe some important challenges for future research.
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