过冷态水非高斯动力学行为的分子动力学模拟

运用分子动力学模拟了过冷水从380 K降到170 K,密度为1.0 g/cm3和1.2 g/cm3的非高斯行为.发现随密度增加,水的动力学出现明显的非高斯行为:非高斯参数的峰值增加,而峰值出现的时间变化不大.同时,径向分布函数第一峰高随温度的变化在高密度时也更大.还讨论了非高斯行为和短程有序的相关性.

Molecular Dynamics Simulations of Non-Gaussian Dynamics Behavior in Supercooled Liquid Water

Molecular dynamics simulations of the extended simple-point-charge（SPC/E） water to investigate the non-Gaussian dynamics properties at temperatures from 380 K down to 170 K and two different densities： 1.0 and 1.2 g/cm3 are studied.More significant non-Gaussian dynamics behavior is observed as increasing density in water： the maximum in non-Gaussian parameter increases with increasing density,while position of the maximum is slightly density dependent.The Slope of first peak height of radial distribution function is larger in high density.The relation of non-Gaussian dynamics behavior and short range order is also discussed.