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Molecular dynamics simulations reveal non-monotonic temperature and density dependence in Lennard-Jones fluid velocity autocorrelation functions. These findings highlight hydrodynamic anomalies in supercritical fluids, offering insights into gas evolution.

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Area of Science:

  • Computational physics
  • Fluid dynamics
  • Statistical mechanics

Background:

  • Understanding fluid behavior is crucial in various scientific and engineering fields.
  • The velocity autocorrelation function (VACF) is a key property for characterizing fluid dynamics.
  • Lennard-Jones fluid serves as a fundamental model for studying interatomic interactions.

Purpose of the Study:

  • To investigate the temperature and density dependence of the VACF in Lennard-Jones fluid.
  • To analyze the behavior of the leading (a1) and subleading (a2) asymptotic terms of the VACF.
  • To identify regions of anomalous behavior in the supercritical fluid regime.

Main Methods:

  • Molecular dynamics (MD) simulations were employed.
  • Simulations covered wide ranges of temperature and density.
  • Analysis focused on long and intermediate time scales of the VACF.

Main Results:

  • The amplitudes a1 and a2 of the VACF exhibit significant non-monotonic dependence on temperature and density.
  • Two distinct lines were identified on the temperature-density plane corresponding to maxima of a1 and a2.
  • These maxima are located within the supercritical fluid region, indicating hydrodynamic anomalies.

Conclusions:

  • The study reveals complex temperature and density dependencies for VACF amplitudes in Lennard-Jones fluids.
  • The identified lines of maxima provide insights into the fluid's evolution towards a gaseous state.
  • Hydrodynamic anomalies in supercritical fluids are characterized by specific non-monotonic behaviors of the VACF.