Quantifying dynamical and structural invariance in a simple molten salt model

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Recent experimental results for the structure in the ionic liquid PYR14+TFSI− have shown invariance in the main structure factor peak along curves of equal electrical conductivity [Hansen et al., Phys. Chem. Chem. Phys. 22, 14169 (2020)]. The charge peak decreases slightly with increasing temperature at fixed conductivity, however. For simple liquids, curves with invariant dynamics and structure, known as isomorphs, can be identified as configurational adiabats. While liquids with strong-Coulomb interactions do not have good isomorphs, ionic liquids could be an intermediate case with approximate isomorphs along which some aspects of structure and dynamics are invariant. We study a simple molten salt model using molecular dynamics simulations to test this hypothesis. Simple measures of structure and dynamics are investigated along with one transport property, the shear viscosity. We find that there is a substantial degree of invariance of the self-intermediate scattering function, the mean square displacement, and the viscosity along configurational adiabats over a wide range of densities for the three adiabats simulated. The density range studied is more than a factor of two and extends from the strong-Coulomb regime at low densities to the weak-Coulomb regime at high densities. The structure is not invariant over the full range of density, but in the weak-Coulomb regime, we see behavior similar to that seen experimentally over density changes of order 15%. In view of the limited structural invariance but substantial dynamical invariance, we designate the configurational adiabats as isodynes.

TidsskriftJournal of Chemical Physics
Udgave nummer5
StatusUdgivet - 7 aug. 2021

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