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Nonequilibrium molecular dynamics: The first 25 years

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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 ... continued below

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19 p.

Creation Information

Hoover, W.G. August 1, 1992.

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This article is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 16 times . More information about this article can be viewed below.

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  • Hoover, W.G. Lawrence Livermore National Lab., CA (United States)

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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.

Notes

INIS; OSTI as DE96009100

Source

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

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  • 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

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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Creation Date

  • August 1, 1992

Added to The UNT Digital Library

  • June 29, 2015, 9:42 p.m.

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  • June 24, 2016, 7:02 p.m.

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Hoover, W.G. Nonequilibrium molecular dynamics: The first 25 years, article, August 1, 1992; California. (digital.library.unt.edu/ark:/67531/metadc670142/: accessed January 23, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.