We report a first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based on carrying out density functional theory within the Keldysh nonequilibrium Green's function formalism. Using a molecular tunnel junction of a 1,4-benzenedithiolate molecule contacted by two aluminum leads as...

We propose a simple dynamic model of polymers under shear with an anisotropic mobility tensor. We calculate the shear viscosity, the rheo-dielectric response function, and the parallel relaxation modulus under shear flow deduced from our model. We utilize recently developed linear response theories for nonequilibrium systems to calculate linear response functions. Our results are qualitatively ...

We study the statistical mechanics of thermal conduction in a classical many-body system that is in contact with two thermal reservoirs maintained at different temperatures. The ratio of the probabilities, that when observed for a finite time, the time averaged heat flux flows in and against the direction required by Fourier's Law for heat flow, is derived from first principles. This result is ...

Non-Markovian and nonequilibrium phonon effects are believed to be key ingredients in the energy transfer in photosynthetic complexes, especially in complexes which exhibit a regime of intermediate exciton-phonon coupling. In this work, we utilize a recently developed measure for non-Markovianity to elucidate the exciton-phonon dynamics in terms of the information flow between electronic and vi...

Molecular motors are nonequilibrium open systems that convert chemical energy to mechanical work. Here we investigate the nonequilibrium energetics of a single molecule kinesin by measuring the motion of an attached probe particle and its response to external forces with optical tweezers. The sum of the heat dissipation estimated from the violation of the fluctuation-response relation and the o...

The high-bias electrical transport properties of suspended metallic single-walled carbon nanotubes (SWNTs) are investigated at various temperatures in vacuum, in various gases, and when coated with molecular solids. It is revealed that nonequilibrium optical phonon effects in suspended nanotubes decrease as the ambient temperature increases. Gas molecules surrounding suspended SWNTs assist the ...

Using nonequilibrium molecular dynamics simulations, we study the non-Newtonian rheology of a microscopic sample of simple fluid. The calculations were performed using a configurational thermostat which unlike previous nonequilibrium molecular dynamics or nonequilibrium Brownian dynamics methods does not exert any additional constraint on the flow profile. Our findings are in agreement with exp...