Open Systems out of Equilibrium: Theory and Simulation

Abstract

We consider the theoretical model of Bergmann and Lebowitz for open systems out of equilibriumand translate its principles in the adaptive resolution molecular dynamics technique (AdResS).We simulate Lennard-Jones fluids with open boundaries in a thermal gradient and find excellentagreement of the stationary responses with results obtained from the simulation of a larger, locallyforced closed system. The encouraging results pave the way for a computational treatment of opensystems far from equilibrium framed in a well-established theoretical model that avoids possiblenumerical artifacts and physical misinterpretations.