Adiabatic Hamiltonian deformation, linear response theory, and nonequilibrium molecular dynamics

Conference · Wed May 28 04:00:00 EDT 1980

OSTI ID:5178257

Hoover, W G

Although Hamiltonians of various kinds have previously been used to derive Green-Kubo relations for the transport coefficients, the particular choice described is uniquely related to thermodynamics. This nonequilibrium Hamiltonian formulation of fluid flow provides pedagogically simple routes to nonequilibrium fluxes and distribution functions, to theoretical understanding of long-time effects, and to new numerical methods for simulating systems far from equilibrium. The same methods are now being applied to solid-phase problems. At the relatively high frequencies used in the viscous fluid calculations described, solids typically behave elastically. Lower frequencies lead to the formation of dislocations and other defects, making it possible to study plastic flow. A property of the nonequilibrium equations of motion which might be profitably explored is their effective irreversibility. Because only a few particles are necessary to generate irreversible behavior, simulations using adiabatic deformations of the kind described here could perhaps elucidate the instability in the equations of motion responsible for irreversibility.

• Research Organization: California Univ., Davis (USA). Dept. of Applied Science; California Univ., Livermore (USA). Lawrence Livermore National Lab.
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 5178257
• Report Number(s): UCRL-84455; CONF-800694-1
• Country of Publication: United States
• Language: English

Related Subjects

640410* -- Fluid Physics-- General Fluid Dynamics
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
DIFFERENTIAL EQUATIONS
EQUATIONS
EQUATIONS OF MOTION
EQUATIONS OF STATE
FLUID MECHANICS
HAMILTONIANS
MATHEMATICAL OPERATORS
MECHANICS
NUMERICAL SOLUTION
QUANTUM OPERATORS
SHOCK WAVES
VISCOSITY