Deconstructing the Local Intermolecular Ordering and Dynamics of Liquid Chloroform and Bromoform
Deconstructing the Local Intermolecular Ordering and Dynamics of Liquid Chloroform and Bromoform
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解构液体氯仿和溴仿的局部分子间有序性和动力学
DOI：
10.1021/acs.jpcb.0c10407
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发表时间：
2021
期刊：
影响因子：
--
通讯作者：
Benjamin, Ilan
中科院分区：
文献类型：
--
作者：
Karnes, John. J;Benjamin, Ilan
用分子动力学模拟方法研究了极性分子液体氯仿和溴仿的局域分子间结构和动力学。结构分布函数，包括1-和2-D对相关性和偶极轮廓图允许直接比较，并显示与最近的衍射实验分析的协议。卤仿分子间相互作用导致的结构特征的再取向动力学和寿命的研究扩展了以前的工作，更深入地了解控制这些特征的因素。系综平均结构和动力学性质的分析隔离质量，静电，和空间包装的驱动力或所观察到的有序和动态的贡献因素。
Local intermolecular structure and dynamics of the polar molecular liquids chloroform and bromoform are studied by molecular dynamics simulation. Structural distribution functions, including 1- and 2-D pair correlations and dipole contour plots allow direct comparison and show agreement with recent analyses of diffraction experiments. Studies of the haloforms’ reorientational dynamics and longevity of structural features resulting from intermolecular interaction extend previous work toward deeper understanding of the factors controlling these features. Analyses of ensemble average structures and dynamical properties isolate mass, electrostatics, and steric packing as driving forces or contributing factors for the observed ordering and dynamics.