相关论文: Non-thermal vibrations in biased molecular junctio…
We present a detailed study of the non-linear thermoelectric properties of a molecular junction, represented by a dissipative Anderson-Holstein model. A single orbital level with strong Coulomb interaction is coupled to a localized…
In a nanoscale molecular junction at finite bias voltage,the intra-molecular distribution of vibrational energy can strongly deviate from the thermal equilibrium distribution and specific vibrational modes can be selectively excited in a…
We study current-induced vibrational cooling, heating, and instability in a donor-acceptor rectifying molecular junction using a full counting statistics approach. In our model, electron-hole pair excitations are coupled to a given…
Understanding and controlling the flow of heat is a major challenge in nanoelectronics. When a junction is driven out of equilibrium by light or the flow of electric charge, the vibrational and electronic degrees of freedom are, in general,…
The thermoelectric properties of a molecular junction model, appropriate for large molecules such as fullerenes, are studied within a non-equilibrium adiabatic approach in the linear regime at room temperature. A self-consistent calculation…
We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two…
We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…
We show that individual vibrational modes in single-molecule junctions with asymmetric molecule-lead coupling can be selectively excited by applying an external bias voltage. Thereby, a non-statistical distribution of vibrational energy can…
We study inelastic vibration-assisted charge transfer effects in two-site molecular junctions, focusing on signatures of vibrational anharmonicity on the electrical characteristics and the thermoelectric response of the junction. We…
Understanding the current-induced vibrational dynamics in molecular nanojunctions is critical for gaining insight into the stability of such systems. While it is well known that Joule heating at higher bias voltages plays an important role…
We study the statistical properties of charge and energy transport in electron conducting junctions with electron-phonon interactions, specifically, the thermoelectric efficiency and its fluctuations. The system comprises donor and acceptor…
Optimisation of heat engines at the micro-scale has applications in biological and artificial nano-technology, and stimulates theoretical research in non-equilibrium statistical physics. Here we consider non-interacting overdamped particles…
We analyze the non-equilibrium steady states (NESS) of a one dimensional harmonic chain of $N$ atoms with alternating masses connected to heat reservoirs at unequal temperatures. We find that the temperature profile defined through the…
The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from…
In this article, we propose a generalized model for nonequilibrium vibrational energy distribution functions. The model can be used, in place of equilibrium (Boltzmann) distribution functions, when deriving reaction rate constants for…
Hot-atoms reactions mechanisms bring about reaction rates which are several orders of magnitude higher than those expected in the case of ad-atoms which have thermalized with the surface. This paper addresses the issue of a possible…
Developing the non-equilibrium thermodynamics of friction is required for systematic design of low friction surfaces for a broad range of technological applications. Intuitively, the thermodynamic work done by a material sliding along a…
Accurate prediction of electron temperature ($T_{\rm e}$) is critical for non-equilibrium plasma applications ranging from hypersonic flight to plasma-assisted combustion. We recently proposed a thermodynamically consistent model for…
Accurate prediction of electron temperature ($T_{\rm e}$) in non-equilibrium {plasma} flows is critical, yet hampered by inadequate models for electron heating from vibrationally excited states. Prior models often relied on ad-hoc scaling…
We review studies of vibrational energy transfer in a molecular junction geometry, consisting of a molecule bridging two heat reservoirs, solids or large chemical compounds. This setup is of interest for applications in molecular…