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Nose-Hoover chain method for nonequilibrium molecular dynamics simulation

Branka1

  • 1Institute of Molecular Physics, Polish Academy of Sciences, Poznan, Poland.

Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
|October 14, 2000
PubMed
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The Nose-Hoover chain thermostat method impacts systems out of equilibrium. A modified NHC approach accurately calculates nonequilibrium properties, aligning with Gaussian isokinetic and standard NHC dynamics.

Area of Science:

  • Computational physics
  • Statistical mechanics

Background:

  • The Nose-Hoover chain (NHC) thermostat is a widely used method in molecular dynamics simulations.
  • Accurate simulation of systems out of equilibrium presents significant challenges.

Purpose of the Study:

  • To investigate the influence of the NHC thermostat on the properties of systems under nonequilibrium conditions.
  • To propose a modification to the NHC equations for improved accuracy in nonequilibrium simulations.

Main Methods:

  • Modification of the standard Nose-Hoover chain equations.
  • Comparison of results with Gaussian isokinetic and standard Nose-Hoover dynamics.

Main Results:

  • The standard NHC thermostat method demonstrably affects the properties of systems simulated out of equilibrium.

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  • The proposed modification to the NHC equations allows for the correct calculation of steady-state averages and time correlation functions for nonequilibrium states.

    • Conclusions:

    • A modified NHC thermostat provides accurate results for nonequilibrium simulations.
    • The proposed modification ensures consistency with other established dynamics methods, enhancing the reliability of computational studies.