Many Tribology Group publications are Open Access thanks to funding from the EPSRC.
@article{Knudsen:2024:10.1063/5.0177373,
author = {Knudsen, PA and Heyes, DM and Niss, K and Dini, D and Bailey, NP},
doi = {10.1063/5.0177373},
journal = {J Chem Phys},
title = {Invariant dynamics in a united-atom model of an ionic liquid.},
url = {http://dx.doi.org/10.1063/5.0177373},
volume = {160},
year = {2024}
}
TY - JOUR
AB - 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.
AU - Knudsen,PA
AU - Heyes,DM
AU - Niss,K
AU - Dini,D
AU - Bailey,NP
DO - 10.1063/5.0177373
PY - 2024///
TI - Invariant dynamics in a united-atom model of an ionic liquid.
T2 - J Chem Phys
UR - http://dx.doi.org/10.1063/5.0177373
UR - https://www.ncbi.nlm.nih.gov/pubmed/38230811
VL - 160
ER -