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We study the relaxation dynamics of laser-excited non-equilibrium electron distributions in the valence- and conduction band of a dielectric. We apply Boltzmann collision integrals to trace the influence of different scattering mechanisms…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
The retardation and temperature effects in two-body collisions are studied. The collision integral with retardation effects is obtained on the base of the Kadanoff- Baym equations for Green functions in a form with allowance for reaching…
We propose a new algorithm for non-equilibrium molecular dynamics simulations of thermal gradients. The algorithm is an extension of the heat exchange algorithm developed by Hafskjold and co-workers [Mol. Phys. 80, 1389 (1993); Mol. Phys.…
We study the problem of the approach to equilibrium in a macroscopic quantum system in an abstract setting. We prove that, for a typical choice of "nonequilibrium subspace", any initial state (from the energy shell) thermalizes, and in fact…
We propose an embedding of standard active particle models in terms of two-temperature processes. One temperature refers to an ambient thermal bath, and the other temperature effectively describes ``hot spots,'' i.e., systems with few…
The question of how systems respond to perturbations is ubiquitous in physics. Predicting this response for large classes of systems becomes particularly challenging if many degrees of freedom are involved and linear response theory cannot…
We investigate the interplay between quantum thermodynamics, quantum correlations, and quantum coherence within the framework of the Unruh-DeWitt (UdW) detector model. By analyzing both the steady and dynamical states of various quantum…
We present state-selected measurements of rotational cooling and excitation rates of CH$^+$ molecular ions by inelastic electron collisions. The experiments are carried out at the Cryogenic Storage Ring, making use of a monoenergetic…
We investigate out-of-the equilibrium properties of the electron liquid in a two-dimensional disordered superconductor subject to the electric bias and temperature gradient. We calculate kinetic coefficients and Nyquist noise, and find that…
Starting from a Huxley-type model for an agitated vibrational mode, we propose an embedding of standard active particle models in terms of two-temperature processes. One temperature refers to an ambient thermal bath, and the other…
Recent experiments indicate that electromagnetic hysteresis behavior can be exhibited at the molecular level.A MD simulation using 2-body potentials and switches to form and break bonds is implemented to determine whether chemical reaction…
We study the rotational and vibrational heating of diatomic molecules placed near a surface at finite temperature on the basis of macroscopic quantum electrodynamics. The internal molecular evolution is governed by transition rates that…
The objective of this work is to improve the robustness and accuracy of numerical simulations of both ideal and non-ideal explosives by introducing temperature dependence in mechanical equations of state for reactants and products. To this…
This study employs a quasi-1.5D multi-temperature model to investigate the mechanisms governing NOx production and energy costs in microwave plasma reactors operating at 80 mbar, focusing on the interplay of vibrational, chemical and…
We study a flame propagating in the gaseous combustible mixture with suspended inert particles. The gas is assumed to be transparent for the radiation emitted by the combustion products, while particles absorb and re-emit the radiation.…
We study the process of heat transfer through an entangled pair of two-level system, demonstrating the role of quantum correlations in this nonequilibrium process. While quantum correlations generally degrade with increasing the temperature…
The effective theory of an open boson or fermion system is studied, which evolves out of equilibrium with time-dependent Hamiltonian $\hat{H}(t)$. A measure of nonequilibrium temperature for the open system evolving from an equilibrium is…
An in-house large-eddy simulation (LES) code is applied to compute the chemically reacting flow in a turbine stage to analyze the influence of fuel injection and combustion on its aerodynamic and thermodynamic performance. Two reacting…
A multiscale numerical model based on nonequilibrium thermal effect for melting of metal powder bed subjected to constant heat flux is developed. The volume shrinkage due to density change is taken into account. The nonequilibrium model is…