Deconstructing the Local Intermolecular Ordering and Dynamics of Liquid Chloroform and Bromoform

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...

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Bibliographic Details
Published inThe journal of physical chemistry. B Vol. 125; no. 14
Main Authors Karnes, John. J., Benjamin, Ilan
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 01.04.2021
Subjects
ATOMIC AND MOLECULAR PHYSICS
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
haloforms
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
liquid structure
molecular dynamics
molecular liquids
polar liquid
polar stacking
spatial distribution function
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Summary: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.
Bibliography:LLNL-JRNL-816716
21-ERD-013; AC52-07NA27344
USDOE National Nuclear Security Administration (NNSA)
ISSN:1520-6106
1520-5207