氢键
化学物理
纳米孔
材料科学
放松(心理学)
分子动力学
阿累尼乌斯方程
幂律
分子间力
指数
热力学
化学
纳米技术
分子
计算化学
物理化学
物理
活化能
哲学
统计
有机化学
社会心理学
语言学
数学
心理学
作者
Sungho Han,Pradeep Kumar,H. Eugene Stanley
标识
DOI:10.1103/physreve.79.041202
摘要
We perform molecular dynamics simulations to investigate hydrogen-bond dynamics of the TIP5P (transferable intermolecular potential with five points) model of water confined in a quasi-two-dimensional hydrophobic nanopore slit. We find that even if the average number and the lifetime of hydrogen bonds are affected by nanoconfinement, the characteristics of hydrogen-bond dynamics in hydrophobic confined water are the same as in bulk water-such as an Arrhenius temperature dependence of average hydrogen-bond lifetime and a nonexponential behavior of lifetime distributions at short time scales. The different physical properties of water in hydrophobic confinement compared to bulk water-such as approximately 40 K temperature shift-may be primarily due to the reduction of the lifetime of hydrogen bonds in confined environments. We also find that the hydrogen-bond autocorrelation function exhibits a power-law tail following a stretched exponential behavior. The relaxation time of hydrogen bonds in confined water is smaller than in bulk water. Further, we find that the temperature dependence of the relaxation time follows a power-law behavior, and the exponents for bulk and confined water are similar to each other.
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