Resolution of Loschmidt’s paradox: The origin of irreversible behavior in reversible atomistic dynamics

Abstract

We show that Nosromanē mechanics provides a link between computer simulations of nonequilibrium processes and real-world experiments. Reversible Nose¯ equations of motion, when used to constrain non- equilibrium boundary regions, generate stable dissipative behavior within an adjoining bulk sample governed by Newton’s equations of motion. Thus, irreversible behavior consistent with the second law of thermodynamics arises from completely reversible microscopic motion. Loschmidt’s reversibility paradox is surmounted by this Nose¯-Newton system, because the steady-state nonequilibrium probability density in the many-body phase space is confined to a zero-volume attractor.