Published January 2, 2024 | Version v1
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Invariant dynamics in a united-atom model of an ionic liquid

Description

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 what
extent there exist curves in the phase diagram along which the microscopic dynamics are invariant when expressed in dimensionless, or
reduced, form. The initial identification of these curves, termed isodynes, is made by noting that contours of reduced shear viscosity and
reduced self-diffusion coefficient coincide to a good approximation. Choosing specifically the contours of reduced viscosity as nominal
isodynes, further simulations were carried out for state points on these, and other aspects of dynamics were investigated to study their degree of
invariance. 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 features
that 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 for
the existence of isodynes.

Notes

An overview of the data files and python scripts contained in this dataset can be found in the file README.txt. There are python scripts which generate the figures from the paper based on the data files. There are also python scripts for the simulations.

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2024-knudsen-jcp.zip

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