Lawrence Livermore National Laboratory, Livermore, California 94550, United States.
Department of Chemistry and Biochemistry, University of California-Santa Cruz, Santa Cruz, California 95064, United States.
J Phys Chem B. 2021 Apr 15;125(14):3629-3637. doi: 10.1021/acs.jpcb.0c10407. Epub 2021 Apr 1.
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.
通过分子动力学模拟研究了极性分子液体氯仿和溴仿的局部分子间结构和动力学。结构分布函数，包括 1-维和 2-维对相关函数和偶极子等高线图，允许直接比较，并与最近的衍射实验分析结果一致。对卤代烃的转动动力学和由分子间相互作用产生的结构特征的持久性的研究扩展了以前的工作，以更深入地了解控制这些特征的因素。对体系平均结构和动力学性质的分析将质量、静电和空间位阻作为观察到的有序性和动力学的驱动力或贡献因素进行了分离。
