title: Statistical mechanical theory for steady state systems. IV. Transition probability and simulation algorithm demonstrated for heat flow.
abstract: Two microscopic transition theorems are given for the probability of nonequilibrium work performed on a subsystem of a thermal reservoir along the trajectory in phase space of the subsystem. The resultant transition probability is applied to the case of heat flow down an applied temperature gradient. A combined molecular dynamics and Monte Carlo algorithm is given for such a nonequilibrium steady state. Results obtained for the thermal conductivity are in good agreement with previous Green-Kubo and nonequilibrium molecular dynamics results.
authors.affiliation: School of Chemistry F11, University of Sydney, NSW 2006 Australia. attard@chem.usyd.edu.au
authors.forename: Phil
authors.initials: P
authors.lastname: Attard