Data on the intermolecular interactions of 1,1,1,2-tetrafluoroethane liquids from molecular dynamics simulations

Chin W Yong; Vivian Walter Barron; Alex Slowey; Ilian T Todorov; Kevin J Roberts; Robert B Hammond

doi:10.1016/j.dib.2023.109485

Data on the intermolecular interactions of 1,1,1,2-tetrafluoroethane liquids from molecular dynamics simulations

Data Brief. 2023 Aug 11:50:109485. doi: 10.1016/j.dib.2023.109485. eCollection 2023 Oct.

Authors

Chin W Yong^{1

2}, Vivian Walter Barron³, Alex Slowey⁴, Ilian T Todorov¹, Kevin J Roberts³, Robert B Hammond³

Affiliations

¹ Scientific Computing Department, Science and Technology Facilities Council, Daresbury Laboratory, Sci-Tech Daresbury, Warrington, WA4 4AD, UK.
² Division of Pharmacy and Optometry, the University of Manchester, Manchester, M13 9PL, UK.
³ School of Chemical and Process Engineering, University of Leeds, Leeds, LS2 9JT, UK.
⁴ Kindeva Drug Discovery, Loughborough, Leicestershire, LE11 5RB, UK.

Abstract

Detailed atomistic interactions of 1,1,1,2-tetrafluoroethane (HFA-134a) liquid were presented in a data format, namely, DL_ANALYSER Notation for Atomic Interactions (DANAI), that annotates precisely the nature of interactions that is discoverable and searchable without having to resolve to diagrammatic illustrations. The datasets were obtained from raw atomic trajectory files of HFA-134a pure liquid models produced by using DL_POLY molecular dynamics software package. The trajectory datafiles contain expressions of atomic species in a natural chemical sense, and hence, provide localized key interactions, 'at a glance', of the liquid model on otherwise a typically disordered system consists of complex network of intermolecular interactions. The data provide insights to detailed structural behavior of molecules in liquid phase, and can be used as cheminformatics comparative investigations, linking to other molecular system models that contain similar interaction types and chemical species. This can form the foundation of investigations into the role of HFA-134a plays within different applications. For example, it can be used to compare structural and atomic interaction differences with alternative refrigerants, or as liquid propellants in pharmaceutical devices when solvating formulation ingredients.

Keywords: Atomic interactions; DANAI; DL_ANALYSER; HFA-134a; Halo-alkanes; Hydrogen bonds; Induced-dipole; Molecular dynamics.