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

Yong, Chin; Vivian, Barron

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

dc.contributor.author	Yong, Chin
dc.contributor.author	Vivian, Barron
dc.contributor.funder	EPSRC - Centre for Doctoral Training in Complex Particulate Products and Processes
dc.contributor.funder	EPSRC - INFORM
dc.contributor.funder	EPSRC - Materials Chemistry Consortium, CoSeC
dc.contributor.funder	EPSRC - CCP5, CoSeC
dc.date.accessioned	2023-05-22T15:04:20Z
dc.date.available	2023-05-22T15:04:20Z
dc.date.issued	2023-05-22
dc.description.abstract	Data 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.sponsorship	EP/L015285/1 EP/N025075/1 EP/R029431/1 EP/M022617/1
dc.identifier.uri	https://edata.stfc.ac.uk/handle/edata/936
dc.identifier.uri	https://doi.org/10.5286/edata/905
dc.language.iso	en
dc.relation.isreferencedby	https://doi.org/10.1016/j.molliq.2023.121993
dc.rights	Creative Commons Attribution 4.0 International
dc.rights.uri	https://creativecommons.org/licenses/by/4.0/
dc.subject.other	HFA-134a, halo-alkane, atomic interactions, molecular dynamics, induced-dipole, DL_F Notation, DANAI, DL_POLY, DL_ANALYSER
dc.subject.other	DL_POLY, DL_ANALYSER
dc.title	Molecular simulation trajectories and atomic interaction descriptions of 1,1,1,2-tetrefluoroethane liquids.
dc.type	Dataset