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Thermostat for nonequilibrium multiparticle-collision-dynamics simulations.

Chien-Cheng Huang1, Anoop Varghese1, Gerhard Gompper1

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Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|February 14, 2015
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Summary
This summary is machine-generated.

We compared three thermostats for multiparticle collision dynamics (MPC) fluid simulations. The Maxwell-Boltzmann scaling (MBS) thermostat is recommended for accurately simulating nonequilibrium soft matter systems.

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Area of Science:

  • Computational physics
  • Soft matter physics
  • Fluid dynamics

Background:

  • Multiparticle collision dynamics (MPC) is a mesoscale simulation technique for complex fluids.
  • Thermalization is crucial for maintaining thermodynamic states in certain MPC variants, especially in nonequilibrium simulations of soft matter.
  • Investigating thermostat influence is key to understanding fluid behavior under shear or Poiseuille flow.

Purpose of the Study:

  • To evaluate the impact of three distinct thermostatting methods on the nonequilibrium properties of MPC fluids.
  • To compare the effectiveness of Local Simple Scaling (LSS), Monte Carlo-like Scaling (MCS), and Maxwell-Boltzmann Scaling (MBS) thermostats.
  • To determine the most suitable thermostat for accurate simulations of soft matter systems under flow.

Main Methods:

  • Simulating MPC fluids under shear and Poiseuille flow conditions.
  • Implementing and comparing LSS, MCS, and MBS thermostatting algorithms.
  • Analyzing flow profiles, local temperature maintenance, and fluid viscosities.
  • Calculating the dynamic structure factor at equilibrium to assess ensemble characteristics.

Main Results:

  • All tested scaling schemes maintained the local temperature and did not alter the flow profile.
  • Fluid viscosities derived from simulations closely matched theoretical predictions.
  • The MBS thermostat closely replicated an isothermal ensemble at equilibrium.
  • The MCS thermostat showed adiabatic characteristics at larger collision time steps.
  • The LSS approach resulted in a non-Gaussian velocity distribution.

Conclusions:

  • The MBS thermostat is recommended for MPC simulations due to its ability to maintain correct velocity distributions, even under nonequilibrium conditions.
  • While LSS and MCS have limitations in accurately representing thermodynamic ensembles, MBS provides a more reliable approach for simulating soft matter systems.
  • The study validates the accuracy of MPC simulations with appropriate thermostatting for predicting fluid properties like viscosity.