Jove
Visualize
Contact Us

Related Experiment Videos

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
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Generalization of Nose and Nose-hoover isothermal dynamics

Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics·2000
Same author

Brownian dynamics of suspensions of rodlike particles.

Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics·1994
Same author

Brownian dynamics simulations of self-diffusion and shear viscosity of near-hard-sphere colloids.

Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics·1994
Same author

Nonperiodic solid phase in a two-dimensional hard-dimer system.

Physical review letters·1991
Same author

Negative Poisson ratio in a two-dimensional "isotropic" solid.

Physical review. A, General physics·1989
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

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.

Related Experiment Videos

  • 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.