Nonequilibrium molecular dynamics: The first 25 years
- Univ. of California, Davis, CA (United States)
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.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States); Academy of Applied Science of Concord, MA (United States)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 226055
- Report Number(s):
- UCRL-JC-111439; CONF-9208276-1; ON: DE96009100; TRN: AHC29610%%97
- Resource Relation:
- Conference: IUPAP international conference on statistical physics, Berlin (Germany), 2-8 Aug 1992; Other Information: PBD: Aug 1992
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
99 MATHEMATICS
COMPUTERS
INFORMATION SCIENCE
MANAGEMENT
LAW
MISCELLANEOUS
STATISTICAL MECHANICS
CALCULATION METHODS
LYAPUNOV METHOD
EQUATIONS OF MOTION
NONLINEAR PROBLEMS
SHOCK WAVES
WAVE PROPAGATION
PARALLEL PROCESSING
ATTRACTORS
COMPUTERIZED SIMULATION
THERMODYNAMICS
HEAT TRANSFER
PHASE TRANSFORMATIONS
MATERIALS
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