Andersen Hans C
Department of Chemistry, Stanford University, Stanford, CA 94305, USA.
Proc Natl Acad Sci U S A. 2005 May 10;102(19):6686-91. doi: 10.1073/pnas.0500946102. Epub 2005 May 3.
Supercooled liquids near the glass transition exhibit the phenomenon of heterogeneous relaxation; at any specific time, a nominally homogeneous equilibrium fluid undergoes dynamic fluctuations in its structure on a molecular distance scale with rates that are very different in different regions of the sample. Several theoretical and simulation studies have suggested a change in the nature of the dynamics of fluids as they are supercooled, leading to the concept of a dynamic crossover that is often associated with mode coupling theory. Here, we will review the use of molecular dynamics computer simulation methods to investigate heterogeneous dynamics and dynamic crossovers in models of atomic liquids.
接近玻璃化转变的过冷液体表现出非均匀弛豫现象;在任何特定时刻,名义上均匀的平衡流体在分子距离尺度上其结构会发生动态波动,且在样品的不同区域波动速率差异很大。一些理论和模拟研究表明,流体在过冷时动力学性质会发生变化,从而引出了通常与模式耦合理论相关的动态转变概念。在此,我们将综述利用分子动力学计算机模拟方法来研究原子液体模型中的非均匀动力学和动态转变。