Methods of nonequilibrium statistical mechanics in molecular simulations

Stationary nonequilibrium statistical mechanics

Systems in stationary nonequilibrium are mechanical systems subject to nonconservative external forces and to thermostat forces which forbid indefinite increase of the energy and allow reaching statistically stationary states. A system Σ is described by the positions and velocities of its n particles X, Ẋ, with the particles positions confined to a finite volume container C0. If X = (x1, . . .,...

Currents in nonequilibrium statistical mechanics.

Nonzero currents characterize the nonequilibrium state in stochastic dynamics (or master equation) models of natural systems. In such models there is a matrix R of transition probabilities connecting the states of the system. We show that if the strength of a transition increases, so does the current along the corresponding bond. We also address the inverse problem: given a set of observed curr...

Elements of Nonequilibrium Statistical Mechanics

Dynamical Ensembles in Nonequilibrium Statistical Mechanics.

Ruelle’s principle for turbulence leading to what is usually called the Sinai-Ruelle-Bowen distribution (SRB) is applied to the statistical mechanics of many particle systems in nonequilibrium stationary states. A specific prediction, obtained without the need to construct explicitly the SRB itself, is shown to be in agreement with a recent computer experiment on a strongly sheared fluid. This ...

Nonequilibrium Statistical Mechanics of Open Classical Systems

We describe the ergodic and thermodynamical properties of chains of anharmonic oscillators coupled, at the boundaries, to heat reservoirs at positive and different temperatures. We discuss existence and uniqueness of stationary states, rate of convergence to stationarity, heat flows and entropy production, Kubo formula and Gallavotti-Cohen fluctuation theorem.