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Quantifying dynamical and structural invariance in a simple molten salt model.

Peter A Knudsen1, Kristine Niss1, Nicholas P Bailey1

  • 1Glass and Time, IMFUFA, Department of Science and Environment, Roskilde University, P.O. Box 260, Roskilde DK-4000, Denmark.

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Summary
This summary is machine-generated.

Ionic liquids exhibit approximate isomorphs, termed isodynes, with invariant dynamics and structure. This study confirms substantial dynamical invariance along these isodynes in molten salt models.

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Area of Science:

  • Condensed Matter Physics
  • Physical Chemistry
  • Computational Materials Science

Background:

  • Experimental studies on ionic liquids like PYR14+TFSI- show structural invariance under specific conditions.
  • Simple liquids possess isomorphs (configurational adiabats) with invariant structure and dynamics.
  • Ionic liquids, with intermediate Coulombic interactions, may exhibit approximate isomorph behavior.

Purpose of the Study:

  • To investigate the existence and properties of approximate isomorphs in ionic liquids.
  • To test the hypothesis that configurational adiabats in ionic liquids show invariant structure and dynamics.
  • To explore the relationship between density, structure, dynamics, and transport properties in molten salts.

Main Methods:

  • Molecular dynamics simulations of a simple molten salt model.
  • Analysis of structural properties, including the structure factor.
  • Investigation of dynamical properties like the self-intermediate scattering function and mean square displacement.
  • Evaluation of transport properties, specifically shear viscosity.

Main Results:

  • Substantial invariance in self-intermediate scattering function, mean square displacement, and viscosity was observed along configurational adiabats.
  • The density range studied spanned over a factor of two, covering both strong and weak Coulombic interaction regimes.
  • Structural invariance was limited over the full density range, but dynamical invariance was significant, especially in the weak-Coulomb regime.
  • Experimental observations of approximate structural invariance over 15% density changes were reproduced in the weak-Coulomb regime.

Conclusions:

  • Configurational adiabats in ionic liquids demonstrate significant dynamical invariance, supporting their designation as 'isodynes'.
  • While not perfect isomorphs due to limited structural invariance, isodynes offer a valuable framework for understanding ionic liquid behavior.
  • The findings bridge the gap between simple liquids and strongly interacting systems, providing insights into ionic liquid properties across different density regimes.