相关论文: Non-thermal vibrations in biased molecular junctio…
We present an ab-initio method to simulate the current noise in the presence of electron-vibration interactions in atomic and molecular junctions at finite temperature. Using a combination of nonequilibrium Keldysh Green's function…
The methods of non-equilibrium thermodynamics of systems with an interface have been applied to the study of transport processes in semiconductor junctions. A complete phenomenological model for drift-diffusion processes in a junction has…
Focus of the chapter is on the theoretical approaches aimed to analyze thermoelectric properties at the nanoscale. We discuss several relevant theoretical approaches for different set-ups of nano-devices providing estimations of the…
We present a detailed treatment of the nonequilibrium Green's function method for thermal transport due to atomic vibrations in nanostructures. Some of the key equations, such as self-energy and conductance with nonlinear effect, are…
We present a method, based on characterizing efficiency fluctuations, to asses the performance of nanoscale thermoelectric junctions. This method accounts for effects typically arising in small junctions, namely, stochasticity in the…
The vibrational dynamics of protein folding is analyzed in the framework of Tsallis thermostatistics. The generalized partition functions, internal energies, free energies and temperature factor (or Debye-Waller factor) are calculated. It…
Thermodynamic probes can be used to deduce microscopic internal dynamics of nanoscale quantum systems. Several direct entropy measurement protocols based on charge transport measurements have been proposed and experimentally applied to…
The use of statistical methods to model gravitational systems is crucial to physics practice, but the extent to which thermodynamics and statistical mechanics genuinely apply to these systems is a contentious issue. This paper provides new…
In bulk systems, molecules are routinely identified by their vibrational spectrum using Raman or infrared spectroscopy. In recent years, vibrational excitation lines have been observed in low-temperature conductance measurements on single…
We present the detailed study of the thermodynamics of vibrational modes in disordered elastic systems such as the Bragg glass phase of lattices pinned by quenched impurities. Our study and our results are valid within the (mean field)…
In this paper we introduce a method to resolve transient excitations in time-frequency space from molecular dynamics simulations. Our technique is based on continuous wavelet transform of velocity time series coupled to a…
Molecular excited vibrational states are metastable states and we incorporate their finite lifetimes into the theory of vibrational energy transfer between weakly interacting molecules, i.e., at internuclear distances at which they do not…
A kinetic one-dimensional Ising model is coupled to two heat baths, such that spins at even (odd) lattice sites experience a temperature $T_{e}$ ($% T_{o}$). Spin flips occur with Glauber-type rates generalised to the case of two…
A full set of vibrationally-resolved cross sections for electron impact excitation of NO(X2{\Pi}, v) molecules is calculated from ab initio molecular dynamics, in the framework of the local-complex-potential approach. Electron-vibration…
The simulation of non-equilibrium electron distributions is essential for capturing light-metal interactions and therefore the study of photoabsorption, photocatalysis, laser ablation, and many other phenomena. Current methodologies, such…
In this study, we advance the understanding of non-equilibrium systems by deriving thermodynamic relations for a heat engine operating under an exponentially decreasing temperature profile. Such thermal configurations closely mimic…
We propose a new method to characterize the spatial distribution of particles' vibrations in solids with much lower computational costs compared to the usual normal mode analysis. We excite the specific vibrational mode in a two dimensional…
This work presents a general unifying theoretical framework for quantum non-equilibrium systems. It is based on a re-statement of the dynamical problem as one of inferring the distribution of collision events that move a system toward…
We present preliminary results on the metastable behavior of a nonequilibrium ferromagnetic system. The metastable state mean lifetime is a non-monotonous function of temperature; it shows a maximum at certain non-zero temperature which…
In this work we present a formalism to describe non equilibrium conditions in systems with a discretized energy spectrum, such as quantum systems. We develop a formalism based on a combination of Gibbs-Shannon entropy and information…