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Liquid structures of chloroethenes from molecular simulations and electronic structure calculations

From National Research Council Canada

DOIResolve DOI: https://doi.org/10.1016/j.fluid.2022.113595
AuthorSearch for: ORCID identifier: https://orcid.org/0000-0002-4703-0130; Search for: 1ORCID identifier: https://orcid.org/0000-0001-5033-4314
Affiliation
  1. National Research Council of Canada. Nanotechnology
FunderSearch for: University of Alberta; Search for: Consortium canadien en neurodégénérescence associée au vieillissement; Search for: Natural Sciences and Engineering Research Council of Canada
FormatText, Article
Subjectshloroethenes; 3D-RISM-KH; molecular solvation theory; molecular dynamics; dispersion corrected density functional theory
Abstract
The structures of six liquid chloroethenes viz., chloroethene, 1,1-Dichloroethene, cis- and trans-1,2-Dichloroethene, trichloro- and tetrachloroethene, are explored using the all-atom molecular dynamics simulations, molecular simulations with the 3D-reference interaction site model and the Kovalenko-Hirata closure relation (3D-RISM-KH), and dispersion corrected density functional theory. The liquid structures have different local orientations stabilized by possible π-stacking, π⋅⋅⋅Cl, and H⋅⋅⋅Cl intermolecular interactions. The RISM computations and MD simulations are in good agreement with each other, and provided important structural details. The electronic structure calculations support the presence of dimeric structures in the liquid form as well as the findings from the molecular simulations.
Publication date
PublisherElsevier
In
  • Fluid Phase Equilibria 564, no. C, 113595 (January 2023).
LanguageEnglish
Peer reviewedYes
IdentifierS0378381222002151
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Record identifier45bebe3c-215d-4317-96b2-28d8481b6324
Record created2024-09-06
Record modified2024-09-06
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