Nonequilibrium molecular dynamics: The first 25 years Metadata

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  • Main Title Nonequilibrium molecular dynamics: The first 25 years


  • Author: Hoover, W.G.
    Creator Type: Personal
    Creator Info: Lawrence Livermore National Lab., CA (United States)


  • Sponsor: United States. Department of Energy.
    Contributor Type: Organization
    Contributor Info: USDOE, Washington, DC (United States)
  • Sponsor: Academy of Applied Science of Concord, MA (United States)
    Contributor Type: Organization


  • Name: Lawrence Livermore National Laboratory
    Place of Publication: California
    Additional Info: Lawrence Livermore National Lab., CA (United States)


  • Creation: 1992-08-01


  • English


  • Content Description: Equilibrium Molecular Dynamics has been generalized to simulate Nonequilibrium systems by adding sources of thermodynamic heat and work. This generalization incorporates microscopic mechanical definitions of macroscopic thermodynamic and hydrodynamic variables, such as temperature and stress, and augments atomistic forces with special boundary, constraint, and driving forces capable of doing work on, and exchanging heat with, an otherwise Newtonian system. The underlying Lyapunov instability of these nonequilibrium equations of motion links microscopic time-reversible deterministic trajectories to macroscopic time-irreversible hydrodynamic behavior as described by the Second Law of Thermodynamics. Green-Kubo linear-response theory has been checked. Nonlinear plastic deformation, intense heat conduction, shockwave propagation, and nonequilibrium phase transformation have all been simulated. The nonequilibrium techniques, coupled with qualitative improvements in parallel computer hardware, are enabling simulations to approximate real-world microscale and nanoscale experiments.
  • Physical Description: 19 p.


  • Keyword: Attractors
  • Keyword: Heat Transfer
  • Keyword: Lyapunov Method
  • Keyword: Uses
  • Keyword: Statistical Mechanics
  • STI Subject Categories: 99 Mathematics, Computers, Information Science, Management, Law, Miscellaneous
  • Keyword: Calculation Methods
  • Keyword: Parallel Processing
  • Keyword: Thermodynamics
  • Keyword: Equations Of Motion
  • Keyword: Wave Propagation
  • STI Subject Categories: 66 Physics
  • Keyword: Shock Waves
  • Keyword: Nonlinear Problems
  • Keyword: Computerized Simulation
  • Keyword: Materials
  • Keyword: Phase Transformations


  • Conference: IUPAP international conference on statistical physics, Berlin (Germany), 2-8 Aug 1992


  • Name: Office of Scientific & Technical Information Technical Reports
    Code: OSTI


  • Name: UNT Libraries Government Documents Department
    Code: UNTGD

Resource Type

  • Article


  • Text


  • Other: DE96009100
  • Report No.: UCRL-JC--111439
  • Report No.: CONF-9208276--1
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 226055
  • Archival Resource Key: ark:/67531/metadc670142


  • Display Note: INIS; OSTI as DE96009100