Statistical mechanical theory for steady state systems. IV. Transition probability and simulation algorithm demonstrated for heat flow.
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.
Attard
Phil
P
School of Chemistry F11, University of Sydney, NSW 2006 Australia. attard@chem.usyd.edu.au