Nonequilibrium atomistic simulations: methods and results
Steady diffusive, viscous, plastic, and heat-conducting flows have all been successfully simulated using nonequilibrium molecular dynamics. Steady-state nonequilibrium simulations use ''driving'' forces to do mechanical work and ''constraint'' forces to extract the resulting heat. Just as in the Newtonian case, these generalized equations of motion are time-reversible and have constants of the motion associated with them. But, just as in the Newtonian case, the reversibility is illusory. The equilibrium and nonequilibrium equations both exhibit Lyapunov instability, with neighboring phase-space trajectories separating exponentially with time. We describe the methods by treating small systems of two or three particles. Results, for many-body systems, are discussed in terms of a generalized Principle of Corresponding States. 26 refs.
- Research Organization:
- Lawrence Livermore National Lab., CA (USA); Rome Univ. (Italy). Dipartimento di Fisica
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 5192003
- Report Number(s):
- UCRL-93263; CONF-851123-11; ON: DE86016066
- Resource Relation:
- Conference: American Institute of Chemical Engineers annual winter meeting, Chicago, IL, USA, 10 Nov 1985
- Country of Publication:
- United States
- Language:
- English
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