The distortion of structure of a simple, inverse-12, soft-disk fluid undergoing two-dimensional plane Couette flow was studied by nonequilibrium molecular dynamics (NEMD) simulation and by equilibrium Monte Carlo (MC) simulation with a nonequilibrium potential, under which the equilibrium structure of the fluid is that of the nonequilibrium fluid. Extension of the iterative predictor-corrector ...

Some impurities cannot integrate into isolated kinks because they completely block the growth of to which adsorb. For this class impurity, we derive an equation for amount that incorporates a crystal during elementary step by assuming such impurity if and only it gets captured between kink antikink. We show concentration in increases monotonically with mother phase, but can vary non-monotonical...

In this paper, we investigate nonequilibrium temperatures in a two-state system driven to a nonequilibrium steady state by the action of an oscillatory field. The nonequilibrium temperature is determined by coupling a small cavity or probe to the nonequilibrium system and studying the fluctuating noise in the cavity, as has been proposed in the context of glassy systems. We show the presence of...

By combining density functional theory, nonequilibrium Green's function formulism and effective-Hamiltonian approaches, we demonstrate strain-engineered surface transport in Si(001), with the complete isolation of the Si surface states from the bulk bands. Our results show that sufficient tensile strain can effectively remove the overlap between the surface valence state and the bulk valence ba...

We develop the general equation for the nonequilibrium reversible-irreversible coupling (GENERIC) framework of nonequilibrium thermodynamics for open systems. A clear distinction between bulk and boundary contributions to the Poisson and dissipative brackets employed to generate reversible and irreversible contributions to time evolution from energy and entropy allows us to formulate the bulk e...

We study metastability and nucleation in a kinetic two-dimensional Ising model that is driven out of equilibrium by a small random perturbation of the usual dynamics at temperature T. We show that, at a mesoscopic/cluster level, a nonequilibrium potential describes in a simple way metastable states and their decay. We thus predict noise-enhanced stability of the metastable phase and resonant pr...

We present a novel free-energy calculation method that constructively integrates two distinct classes of nonequilibrium sampling techniques, namely, driven (e.g., steered molecular dynamics) and adaptive-bias (e.g., metadynamics) methods. By employing nonequilibrium work relations, we design a biasing protocol with an explicitly time- and history-dependent bias that uses on-the-fly work measure...