Molecular simulation trajectories and atomic interaction descriptions of 1,1,1,2-tetrefluoroethane liquids.

dc.contributor.authorYong, Chin
dc.contributor.authorVivian, Barron
dc.contributor.funderEPSRC - Centre for Doctoral Training in Complex Particulate Products and Processes
dc.contributor.funderEPSRC - INFORM
dc.contributor.funderEPSRC - Materials Chemistry Consortium, CoSeC
dc.contributor.funderEPSRC - CCP5, CoSeC
dc.date.accessioned2023-05-22T15:04:20Z
dc.date.available2023-05-22T15:04:20Z
dc.date.issued2023-05-22
dc.description.abstractData on raw atomic trajectories (5 ns) produced by DL_POLY molecular dynamics simulation package. The system model is described in the DL_F Notation, which contained chemical information of the atoms. The DL_ANALYSER Notation for Atomic Interaction (DANAI) is used to annotate the atomic interaction networks in the system, to provide an overall view of the molecular interaction behaviour. The dataset contains five different sets of simulation data, over a range of temperatures: 203K, 233K. 263K. 293K and 323K.
dc.description.sponsorshipEP/L015285/1 EP/N025075/1 EP/R029431/1 EP/M022617/1
dc.identifier.urihttps://edata.stfc.ac.uk/handle/edata/936
dc.identifier.urihttps://doi.org/10.5286/edata/905
dc.language.isoen
dc.relation.isreferencedbyhttps://doi.org/10.1016/j.molliq.2023.121993
dc.rightsCreative Commons Attribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subject.otherHFA-134a, halo-alkane, atomic interactions, molecular dynamics, induced-dipole, DL_F Notation, DANAI, DL_POLY, DL_ANALYSER
dc.subject.otherDL_POLY, DL_ANALYSER
dc.titleMolecular simulation trajectories and atomic interaction descriptions of 1,1,1,2-tetrefluoroethane liquids.
dc.typeDataset
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