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Dynamical scaling of coarse-grained ionic liquid under shear flow.

Abbas Gholami1, Michael Vogel2, Torsten Stuehn1

  • 1Max Planck Institute for Polymer Research, Mainz, Germany.

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Coarse-grained (CG) models of ionic liquids accurately capture shear-induced structural changes. However, CG dynamical rescaling plateaus at high shear rates, limiting their predictive power for non-equilibrium processes.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Chemical Engineering

Background:

  • Room-temperature ionic liquids possess unique properties suitable for non-equilibrium material processing.
  • Shear flow is a critical non-equilibrium condition for studying material behavior.

Purpose of the Study:

  • To investigate the shear dependence of all-atom and coarse-grained (CG) models of [C4mim]+[PF6]- ionic liquids.
  • To identify critical shear rates and understand the limitations of CG models under non-equilibrium conditions.

Main Methods:

  • Molecular dynamics simulations were employed for both all-atom and CG models.
  • Analysis focused on structural distortion, molecular orientation, and dynamical properties under varying shear rates.

Main Results:

  • Both all-atom and CG models showed similar trends in structural and orientational changes with increasing shear.
  • A high critical shear rate was identified beyond which CG dynamical rescaling effects plateaued.
  • The CG model's speed-up factor decreased with shear, stabilizing at a lower value at high shear rates.

Conclusions:

  • CG models offer valuable insights into shear-induced phenomena in ionic liquids but have limitations at high shear rates.
  • The identified critical shear rate is crucial for understanding the regime where external forces dominate CG model behavior.
  • Findings guide the effective application of CG models for simulating ionic liquid-based processes.