相关论文: Non-thermal vibrations in biased molecular junctio…
Thermal transport through nanosystems is central to numerous processes in chemistry, material sciences, electrical and mechanical engineering, with classical molecular dynamics as the key simulation tool. Here we focus on thermal junctions…
We study heat exchange in temperature-biased metal-molecule-metal molecular junctions by employing the LAMMPS atomic molecular dynamics simulator. Generating the nonequilibrium steady state with Langevin thermostats at the boundaries of the…
Stochastic thermodynamics is formulated under the assumption of perfect knowledge of all thermodynamic parameters. However, in any real-world experiment, there is non-zero uncertainty about the precise value of temperatures, chemical…
The coupling of the charge carriers passing through a molecule bridging two bulky conductors with local vibrational modes of the molecule, gives rise to distinct features in the electronic transport properties on one hand, and to…
The influence of multiple vibrational modes on current fluctuations in electron transport through single-molecule junctions is investigated. Our analysis is based on a generic model of a molecular junction, which comprises a single…
Nonequilibrium steady states of vibrated inelastic frictionless spheres are investigated in quasi-two-dimensional confinement via molecular dynamics simulations. The phase diagram in the density-amplitude plane exhibits a fluidlike…
In this article we review aspects of charge and heat transport in interacting quantum dots and molecular junctions under stationary and time-dependent non-equilibrium conditions due to finite electrical and thermal bias. In particular, we…
When the energy content of a resonant mode of a crystalline solid in thermodynamic equilibrium is directly measured, assuming that quantum effects can be neglected it coincides with temperature except for a proportionality factor. This is…
The physics of vibrational kinetics in nitrogen-containing plasma produced by collisions with electrons is studied on the basis of recently derived cross sections and rate coefficients for the resonant vibrational-excitation by…
In this paper we investigate the applicability of non-equilibrium statistical mechanics to non-equilibrium damage phenomena. As an example, a fiber-bundle model with thermal noise and a fiber-bundle model with decay of fibers are…
The change of the vibrational energy within a molecule after collisions with another molecule plays an essential role in the evolution of molecular internal energy distributions, which is also the limiting process in the relaxation of the…
We applied an efficient methodology to separate vibrational and configurational entropies in bulk metallic glasses by means of molecular dynamics simulation based on a combination of non-equilibrium adiabatic switching and reversible…
The present paper is a review of the phenomena related to non-equilibrium electron relaxation in bulk and nano-scale metallic samples. The workable Two-Temperature Model (TTM) based on Boltzmann-Bloch-Peierls (BBP) kinetic equation has been…
In this work, we present a detailed thermodynamic analysis of a bound quantum system: the Morse oscillator within the framework of Tsallis nonextensive statistics. Using the property of the bound spectrum (upper bound) of the Morse…
In the present work, we theoretically analyze the steady-state thermoelectric transport through a single-molecule junction with a vibrating bridge. Thermally induced charge current in the system is explored using a nonequilibrium Green's…
This work concerns the theoretical description of the quantum dynamics of molecular junctions with thermal fluctuations and probability losses To this end, we propose a theory for describing non-Hermitian quantum systems embedded in…
The thermodynamic approach to non-equilibrium dynamics describes the state of macroscopic systems by means of a collection of intensities or intensive variables. The latter are by definition the differentials of the entropy with respect to…
The role of multimode vibrational dynamics in electron transport through single molecule junctions is investigated. The study is based on a generic model, which describes charge transport through a single molecule that is attached to metal…
Einstein realised that the fluctuations of a Brownian particle can be used to ascertain properties of its environment. A large number of experiments have since exploited the Brownian motion of colloidal particles for studies of dissipative…
In thermally non-equilibrium plasmas, conventional harmonic models can significantly mispredict superelastic electron heating rates. When the vibrational temperature exceeds the gas temperature ($T_{\rm v}>T_{\rm g}$), these models…