Nonequilibrium atomistic simulations: methods and results

Conference · Fri Nov 01 04:00:00 EST 1985

OSTI ID:5192003

Hoover, W G

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
• Country of Publication: United States
• Language: English

Related Subjects

42 ENGINEERING
420400 -- Engineering-- Heat Transfer & Fluid Flow
99 GENERAL AND MISCELLANEOUS
990200* -- Mathematics & Computers
COLLISIONS
DIFFERENTIAL EQUATIONS
ENERGY TRANSFER
EQUATIONS
EQUATIONS OF MOTION
FLUID FLOW
HEAT TRANSFER
MATHEMATICAL MODELS
MOLECULE COLLISIONS
PARTIAL DIFFERENTIAL EQUATIONS
PARTICLES