What is it about?
Molecular dynamics (MD) simulations were performed to compute the properties of the ionic liquid 1-hexyl-3-methylimidazolium hexafluorophosphate, [hmim][PF6], at three different temperatures (298, 323, and 348 K) and atmospheric pressure. Thermodynamic, structural, and dynamical properties, such as average density, isobaric thermal expansion coefficient, isothermal compressibility factor, radial distribution function (RDF), spatial distribution function (SDF), mean square displacement (MSD) and velocity autocorrelation function (VACF) were computed and interpreted.
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Why is it important?
Molecular dynamics (MD) simulations were performed to compute the properties of the ionic liquid 1-hexyl-3-methylimidazolium hexafluorophosphate, [hmim][PF6], at three different temperatures (298, 323, and 348 K) and atmospheric pressure. Thermodynamic, structural, and dynamical properties, such as average density, isobaric thermal expansion coefficient, isothermal compressibility factor, radial distribution function (RDF), spatial distribution function (SDF), mean square displacement (MSD) and velocity autocorrelation function (VACF) were computed and interpreted.
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This page is a summary of: Atomistic insights into the thermodynamics, structure, and dynamics of ionic liquid 1-hexyl-3-methylimidazolium hexafluorophosphate via molecular dynamics study, Journal of Molecular Liquids, November 2017, Elsevier,
DOI: 10.1016/j.molliq.2017.09.043.
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