Invariant dynamics in a united-atom model of an ionic liquid
DOI10.5281/zenodo.10451000Zenodo10451000MaRDI QIDQ6703093FDOQ6703093
Dataset published at Zenodo repository.
David M. Heyes, Nicholas P. Bailey, Kristine Niss, Daniele Dini, Peter A. Knudsen
Publication date: 2 January 2024
Copyright license: Creative Commons Attribution 4.0 International
Supporting data and scripts for article, of same title, which is to appear in the Journal of Chemical Physics. Abstract of the article: We study a united-atom model of the ionic liquid 1-butyl-1-methylpyrrolidinium bis(trifluoromethyl)sulfonylamide to determine to whatextent there exist curves in the phase diagram along which the microscopic dynamics are invariant when expressed in dimensionless, orreduced, form. The initial identification of these curves, termed isodynes, is made by noting that contours of reduced shear viscosity andreduced self-diffusion coefficient coincide to a good approximation. Choosing specifically the contours of reduced viscosity as nominalisodynes, further simulations were carried out for state points on these, and other aspects of dynamics were investigated to study their degree ofinvariance. These include the mean-squared displacement, shear-stress autocorrelation function, and various rotational correlation functions.These were invariant to a good approximation, with the main exception being rotations of the anion about its long axis. The dynamical featuresthat are invariant have in common that they are aspects that would be relevant for a coarse-grained description of the system. Specifically, removing the most microscopic degrees of freedom in principle leads to a simplification of the potential energy landscape, which allows forthe existence of isodynes.
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