Homogeneous periodic heat flow via nonequilibrium molecular dynamics

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-Gillan 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.Work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under contract #W-7405-Eng-48. Work performed at U.C. Davis-Livermore with the support of the Army Research Office and the Air Force Office of Scientific Research.