质子离子液体中关联离子对动力学的网络方法。硝酸三乙铵案
A Network Approach to Unravel Correlated Ion Pair Dynamics in Protic Ionic Liquids. The Case of Triethylammonium Nitrate
摘要：
采用基于自洽电荷密度泛函的紧束缚分子动力学研究了标题化合物的分子间相互作用。重点介绍了用网络理论的思想分析离子对的相关运动。在均衡状态下，平均而言，这种相关性并不十分明显。然而，存在相当大的局部相关性的情况下，两个阳离子共享相同的阴离子通过两个NHO-氢键。利用非平衡分子动力学研究了外部扰动对NH键的影响。在此，发现平均N-H键振动弛豫时间约为5.3 ~ps。这种能量重新分配是相当非特异性的离子对，并不会导致从最初激发的离子对传播的长程相关性。
英文摘要：
The intermolecular interactions in the title compound are investigated using self-consistent charge density functional based tight binding molecular dynamics. Emphasis is put on the analysis of correlated motions of ion pairs using ideas of network theory. At equilibrium such correlations are not very pronounced on average. However, there exist sizeable local correlations for cases where two cations share the same anion via two NHO-hydrogen bonds. The effect of an external perturbation, which artificially introduces a sudden local heating of an NH-bond, is investigated using nonequilibrium molecular dynamics. Here, it is found that the average N-H bond vibrational relaxation time is about 5.3 ~ps. This energy redistribution is rather nonspecific with respect to the ion pairs and does not lead to long-range correlations spreading from the initially excited ion pair.
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