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Lattice gas with molecular dynamics collision operator.

M Reza Parsa1, Alexander J Wagner1

  • 1Department of Physics, North Dakota State University, Fargo, North Dakota 58108, USA and Program in Materials and Nanotechnology, North Dakota State University, Fargo, North Dakota 58108, USA.

Physical Review. E
|January 20, 2018
PubMed
Summary

We developed an optimal lattice gas model using molecular dynamics (MD) simulations. This approach accurately determines temperature and pressure in lattice Boltzmann simulations, considering lattice discretization effects.

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Area of Science:

  • Computational physics
  • Statistical mechanics
  • Fluid dynamics

Background:

  • Lattice gas models are widely used in computational physics.
  • Standard lattice gases have limitations in representing complex systems.
  • Molecular dynamics (MD) simulations offer detailed physical insights.

Purpose of the Study:

  • To introduce an optimal lattice gas implementation informed by MD simulations.
  • To reconcile lattice Boltzmann algorithm behavior with this new lattice gas model.
  • To refine the understanding of thermodynamic properties in lattice-based simulations.

Main Methods:

  • Coarse-graining a molecular dynamics (MD) simulation to create a lattice gas.
  • Developing a collision operator informed by the underlying MD simulation.
  • Comparing the equilibrium behavior of the lattice Boltzmann algorithm with the optimal lattice gas.

Main Results:

  • The proposed lattice gas implementation is optimal, representing any MD-simulatable system.
  • Equilibrium behavior of the lattice Boltzmann algorithm is consistent with the optimal lattice gas.
  • Accurate expressions for temperature and pressure in lattice Boltzmann simulations were identified, accounting for lattice discretization.

Conclusions:

  • The optimal lattice gas provides a more accurate framework for lattice Boltzmann simulations.
  • Lattice discretization significantly impacts the recovery of physical temperature and pressure.
  • Specific temporal discretizations are necessary for spatial discretizations to achieve lattice Boltzmann equilibrium.