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Viscosity Calculations with Hybrid Particle-Field Molecular Dynamics Simulations.

Simon A N Alberti1, Evangelia Charvati1, Giuseppe Milano2

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Hybrid particle-field molecular dynamics (MD) with multiparticle collision dynamics (MPCD) accurately simulates fluid viscosity. This HPF-MPCD method offers significant computational speedups and outperforms traditional MD for complex fluid systems.

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Area of Science:

  • Computational physics
  • Fluid dynamics
  • Molecular dynamics simulations

Background:

  • Hybrid particle-field (HPF) molecular dynamics (MD) simulations can exhibit artifacts in nonequilibrium shear flow due to the absence of explicit particle collisions.
  • These artifacts lead to nonlinear velocity profiles, limiting the accuracy of traditional HPF methods.

Purpose of the Study:

  • To address the limitations of HPF simulations by integrating multiparticle collision dynamics (MPCD).
  • To accurately calculate fluid viscosities and investigate the performance of the combined HPF-MPCD method.

Main Methods:

  • Hybrid particle-field (HPF) molecular dynamics simulations were combined with multiparticle collision dynamics (MPCD).
  • Nonequilibrium MD simulations of shear flow were performed to analyze velocity profiles and viscosity.
  • The MPCD collision period (Tcol) was tuned to adjust fluid viscosity.
  • Momentum conservation was analyzed using 8-point central difference gradient interpolation.

Main Results:

  • The integration of MPCD into HPF successfully mimicked collision dynamics, yielding linear velocity profiles comparable to Lennard-Jones (LJ) simulations.
  • A general equation for viscosity (η(ρ, T)) was derived, showing a weaker dependence on temperature and density for HPF-MPCD systems compared to LJ fluids.
  • HPF and HPF-MPCD methods demonstrated significant computational efficiency, achieving up to 3 orders of magnitude faster simulations than traditional MD.
  • The 8-point central difference gradient interpolation method proved superior in accuracy and stability for momentum conservation.

Conclusions:

  • The HPF-MPCD method accurately calculates fluid viscosities and overcomes artifacts present in standard HPF simulations.
  • This approach offers a scalable, versatile, and computationally efficient alternative to traditional MD for simulating complex fluid systems.
  • The findings highlight the potential of HPF-MPCD for large-scale, high-sampling simulations in fluid dynamics.