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Local equilibrium in liquid phase shock waves.

Tage W Maltby1, Bjørn Hafskjold1, Dick Bedeaux1

  • 1PoreLab, Department of Chemistry, Norwegian University of Science and Technology, NO-7491 Trondheim, Norway.

Physical Review. E
|April 19, 2023
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Summary
This summary is machine-generated.

The local thermodynamic equilibrium assumption is valid for shock waves, confirmed by nonequilibrium molecular dynamics (NEMD) and Navier-Stokes (N-S) simulations. This finding supports using equilibrium equations of state in shock wave studies.

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Area of Science:

  • Thermodynamics
  • Fluid Dynamics
  • Computational Physics

Background:

  • Assessing the local thermodynamic equilibrium (LTE) assumption is crucial for understanding shock wave phenomena.
  • Nonequilibrium molecular dynamics (NEMD) simulations offer a powerful tool to investigate microscopic shock wave behavior.

Purpose of the Study:

  • To evaluate the validity of the local thermodynamic equilibrium assumption in a Mach 2 shock wave.
  • To compare NEMD simulation results with traditional Navier-Stokes (N-S) equation solutions.

Main Methods:

  • Nonequilibrium molecular dynamics (NEMD) simulations of a Mach 2 shock wave in a Lennard-Jones spline liquid.
  • Calculation of excess entropy production using four distinct methods, including Gibbs interface and continuous shock front approaches.
  • Numerical solution of Navier-Stokes (N-S) equations with a perturbation theory-based equation of state (EoS).

Main Results:

  • The LTE assumption was found to hold perfectly behind the shock wave and as a very good approximation within the shock front.
  • Four different methods for calculating excess entropy production showed excellent agreement, with an average variance of 3.5% in NEMD simulations.
  • N-S simulations using an equilibrium EoS closely matched NEMD results for density, pressure, and temperature profiles, with a 2.6% average Mach number deviation.

Conclusions:

  • The study validates the local thermodynamic equilibrium assumption for the investigated shock wave conditions.
  • Results demonstrate the utility of equilibrium equations of state within N-S simulations for shock wave analysis.
  • This work bridges the gap between microscopic (NEMD) and macroscopic (N-S) descriptions of shock waves.