Homogeneous periodic heat flow via nonequillibrium molecular dynamics

Journal Article · Mon Oct 01 04:00:00 EDT 1984 · J. Stat. Phys.; (United States)

DOI:https://doi.org/10.1007/BF01012907· OSTI ID:6041431

Hoover, W G; Moran, B; Haile, J M

Two nonequilibrium methods for simulating homogeneous periodic heat flow are applied to 108 three-dimensional soft spheres in both the fluid and face-centered cubic solid phases. Both nonequilibrium methods use irreversible thermodynamics to express heat conductivity in terms of the work required to generate heat flow. The Evans-Gillian method, derived from Green-Kubo theory, correctly reproduces Ashurst's heat conductivities. An approach based on Gauss' principle of least constraint, in which the heat flow is constrained to a fixed value, fails this test. Heat flow is an inhomogeneous, nonlinear function of particle velocities and coordinates. Thus, Gauss' principle cannot be relied upon for treating inhomogeneous nonlinear nonholonomic constraints.

• Research Organization: Department of Applied Science, University of California at Davis-Livermore, and Lawrence Livermore National Laboratory, Livermore, California 94550
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 6041431
• Journal Information: J. Stat. Phys.; (United States), Journal Name: J. Stat. Phys.; (United States) Vol. 37:1; ISSN JSTPB
• Country of Publication: United States
• Language: English

Related Subjects

657006* -- Theoretical Physics-- Statistical Physics & Thermodynamics-- (-1987)
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
FCC LATTICES
FLUIDS
HEAT FLOW
IRREVERSIBLE PROCESSES
NONLINEAR PROBLEMS
SIMULATION
SOLIDS
THERMODYNAMICS