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System size and control parameter effects in reverse perturbation nonequilibrium molecular dynamics.

Raymond D Mountain1

  • 1Physical and Chemical Properties Division, National Institutes of Standards and Technology, Gaithersburg, Maryland 20899-8380, USA. raymond.mountain@nist.gov

The Journal of Chemical Physics
|March 18, 2006
PubMed
Summary

This study examines system size effects for determining fluid transport coefficients using reverse perturbation nonequilibrium molecular dynamics. A 250-atom system is sufficient for accurate thermal conductivity and shear viscosity calculations.

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Area of Science:

  • Computational physics
  • Fluid dynamics
  • Thermodynamics

Background:

  • Determining transport coefficients (thermal conductivity, shear viscosity) is crucial for fluid behavior.
  • Nonequilibrium molecular dynamics (NEMD) methods are widely used but can be sensitive to system size.
  • Reverse perturbation NEMD offers a potential alternative for efficient calculation.

Purpose of the Study:

  • To investigate system size effects in the reverse perturbation NEMD method.
  • To determine the minimum system size required for accurate transport coefficient calculations.
  • To establish a method for quantifying uncertainties in these calculations.

Main Methods:

  • Utilized the Lennard-Jones model for fluid simulation.
  • Employed reverse perturbation nonequilibrium molecular dynamics (NEMD).

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  • Analyzed temperature and momentum profiles to ensure linearity.

    • Main Results:

    • A system size of 250 atoms was found to be adequate for accurate thermal conductivity and shear viscosity determination.
    • Linear temperature and momentum profiles were successfully obtained with appropriate precautions.
    • A method for calculating uncertainties in transport coefficients was developed.

    Conclusions:

    • Reverse perturbation NEMD is a computationally viable method for estimating fluid transport coefficients.
    • System size effects are manageable with careful implementation.
    • The method is competitive with existing simulation techniques.