Differences in first neighbor orientation behind the anomalies in the low and high density trans-1,2-dichloroethene liquid.
Differences in first neighbor orientation behind the anomalies in the low and high density trans-1,2-dichloroethene liquid.
复制标题
低密度和高密度反式 1,2-二氯乙烯液体异常背后第一邻域方向的差异。
DOI：
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发表时间：
2012
影响因子：
4.4
通讯作者：
F. Bermejo
中科院分区：
文献类型：
--
作者：
M. Rovira;N. A. Murugan;L. C. Pardo;S. Busch;J. Tamarit;G. Cuello;F. Bermejo
反式-1，2-二氯乙烯（HClC=CClH）在其低密度和高密度液体之间有几个结构和动力学异常，以前通过中子散射实验发现。为了解释在这些实验中发现的差异的微观起源，进行了一系列分子动力学模拟。分子短程有序分析表明，高密度液体第一邻壳层中的分子数为12，低密度液体第一邻壳层中的分子数为11。它还表明，第一邻居的质心的角位置是大致相同的，虽然分子的取向是不一样的。在这两种液体中，第一个邻居和它的参考分子主要以两种构型排列，每种构型在一种液体中是最可能的。在高密度液体中占主导地位的构型中的第一邻居往往会将自己定位得更靠近参考分子，这证明它们的键合更牢固。这种安排有利于更好地包装的其余分子在第一个邻居壳，使平均额外的分子可以包括在内，并提出了所有观察到的异常的两种液体的特性的解释的关键。
Trans-1,2-dichloroethene (HClC=CClH) has several structural and dynamic anomalies between its low- and high-density liquid, previously found through neutron scattering experiments. To explain the microscopic origin of the differences found in those experiments, a series of molecular dynamics simulations were performed. The analysis of molecular short-range order shows that the number of molecules in the first neighbor shell is 12 for the high-density liquid and 11 for the low-density one. It also shows that the angular position of the center of mass of the first neighbor is roughly the same although the molecular orientation is not. In both liquids the first neighbor and its reference molecule arrange mainly in two configurations, each being the most probable in one of the liquids. First neighbors in the configuration that predominates in the high-density liquid tend to locate themselves closer to the reference molecule, an evidence that they are more strongly bonded. This arrangement facilitates a better packing of the rest of molecules in the first neighbor shell so that on average an additional molecule can be included, and is proposed to be the key in the explanation of all the observed anomalies in the characteristics of both liquids.
反式和顺式 1,2-二氯乙烯的光学克尔效应研究：液-液转变或超阿累尼乌斯弛豫。
DOI：
10.1039/b918196b
发表时间：
2010
期刊：
PCCP
影响因子：
--
作者：
Turton DA
通讯作者：
Turton DA