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Coupling the vibrations of an oscillator to electronic transport is a key building block for nanoelectromechanical systems. They describe many nanoscale electrical components such as molecular junctions. Inspired by recent experimental…
Thermodynamic principles are often deceptively simple and yet surprisingly powerful. We show how a simple rule, such as the net flow of energy in and out of a moving atom under nonequilibrium steady state condition, can expose the…
Inspired by some recent experiments and numerical works related to nanoresonators, we perform classical molecular dynamics simulations to investigate the thermal expansion and the ability of the device to act as a strain sensor assisted by…
Molecular dynamics calculations of inelastic collisions of atomic oxygen with molecular nitrogen are known to show orders of magnitude discrepancies with experimental results in the range from room temperature to many thousands of degrees…
The thermodynamic properties of hcp-iron ({\epsilon}-Fe) are essential for investigating planetary cores' internal structure and dynamic properties. Despite their importance to planetary sciences, experimental investigations of…
We investigate a temperature-based model, called extended two-temperature model (eTTM), that describes the electronic non-equilibrium and its effect on energy dissipation in metals after ultrashort laser excitation. We derive and discuss…
A geometric approach to the friction phenomena is presented. It is based on the holographic view which has recently been popular in the theoretical physics community. We see the system in one-dimension-higher space. The heat-producing…
In applying Vibration-Transit (V-T) theory of liquid dynamics to the thermodynamic properties of monatomic liquids, the point has been reached where an improved model is needed for the small (approx. 10%) transit contribution. Toward this…
A Hamiltonian-based model of many harmonically interacting massive particles that are subject to linear friction and coupled to heat baths at different temperatures is used to study the dynamic approach to equilibrium and non-equilibrium…
Using empirical potential molecular dynamics we compute dynamical matrix eigenvalues and eigenvectors for a 4096 atom model of amorphous silicon and a set of models with voids of different size based on it. This information is then employed…
We examine the non-extensive approach to the statistical mechanics of Hamiltonian systems with $H=T+V$ where $T$ is the classical kinetic energy. Our analysis starts from the basics of the formalism by applying the standard variational…
Formation of the nonequilibrium subsystem in dynamical processes during defect generation is simulated by means of molecular dynamics. A particular process of dissipation of the low-frequency acoustic emission into high-frequency…
We investigate the thermodynamics of simple (non-interacting) transport models beyond the scope of weak coupling. For a single fermionic or bosonic level -- tunnel-coupled to two reservoirs -- exact expressions for the stationary matter and…
Understanding the non-equilibrium behavior of stainless steel under extreme electronic excitation remains a critical challenge for laser processing and radiation science. We employ a hybrid framework integrating density-functional tight…
In numerically simulated vibrated beds of powder, we measure temperature under convection by the generalized Einstein's relation. The spatial temperature distribution turns out to be quite uniform except for the boundary layers. In addition…
A statistical theory is presented which allows to calculate the stationary state achieved by a driven system after a process of collisionless relaxation. The theory is applied to study an electron beam driven by an external electric field.…
To compute and analyze vibrationally resolved electronic spectra at zero temperature, we have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation [A. Patoz et al., J. Phys. Chem. Lett. 9, 2367 (2018)], which…
Numerical studies of ionic motion through solid electrolytes commonly involve static nudged-elastic band (NEB) methods or costly \emph{ab initio} molecular dynamics (AIMD). Building on a time-local model of current carrier-electrolyte…
Thermoelectric energy conversion is perhaps the most promising of the potential applications of molecular electronics. Ultimately, it is desirable for this technology to operate at around room temperature, and it is therefore important to…
Statistical properties of Brownian motion that arise by analyzing, separately, trajectories over which the system energy increases (upside) or decreases (downside) with respect to a threshold energy level, are derived. This selective…