Atomistic nonequilibrium computer simulations

Conference · Tue Jun 01 04:00:00 EDT 1982

OSTI ID:5232405

Hoover, W G

Newton's, Lagrange's and Hamilton's equations of motion have been modified to include the effects of constraints, nonequilibrium fluxes, and gradients. These nonclassical equations provide estimates of the linear transport coefficients and, through nonlinear dissipative terms, can also simulate nonequilibrium steady states. To illustrate the modified equations of motion, we apply them to a simple three-oscillator problem. The new methods have also been used to study nonlinear problems with large coupled gradients. We describe two examples: the coupling of heat flow with rotation and the simulation of strong shockwaves in dense fluids.

• Research Organization: Lawrence Livermore National Lab., CA (USA)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 5232405
• Report Number(s): UCRL-87690; CONF-820670-1; ON: DE82017551
• Country of Publication: United States
• Language: English

Related Subjects

640410* -- Fluid Physics-- General Fluid Dynamics
657006 -- Theoretical Physics-- Statistical Physics & Thermodynamics-- (-1987)
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
COMPUTERIZED SIMULATION
DIFFERENTIAL EQUATIONS
EQUATIONS
EQUATIONS OF MOTION
FLUID FLOW
FLUID MECHANICS
HEAT FLOW
HYDRODYNAMICS
MECHANICS
PARTIAL DIFFERENTIAL EQUATIONS
SIMULATION
TRANSPORT THEORY
VISCOSITY
VISCOUS FLOW