相关论文: Simple Formula for Marcus-Hush-Chidsey Kinetics
We analyze the applicability of the Fermi-golden-rule description of quasiparticle relaxation in a closed diffusive quantum dot with electron-electron interaction. Assuming that single-particle levels are already resolved but the initial…
We reformulate and extend porous electrode theory for non-ideal active materials, including those capable of phase transformations. Using principles of non-equilibrium thermodynamics, we relate the cell voltage, ionic fluxes, and Faradaic…
In this paper we introduce momentum-resolved metal Boltzmann-Bloch equations (MBBE) for the combined description of electronic intra- and interband processes in noble metals. This microscopic framework incorporates a full treatment of…
Electron acceleration to non-thermal energies is known to occur in low Mach number (M<5) shocks in galaxy clusters and solar flares, but the electron acceleration mechanism remains poorly understood. Using two-dimensional (2D)…
This paper reports a mass transfer model of a reactant flowing in a large aspect ratio microfluidic chip made of a channel with electrodes on the side walls. A semi-analytical solution to the two-dimensional Fickian diffusion of a reactant…
Reaction-diffusion systems where transition rates exhibit quenched disorder are common in physical and chemical systems. We study pair reactions on a periodic two-dimensional lattice, including continuous deposition and spontaneous…
This work describes a new 1D hybrid approach for modeling atmospheric pressure discharges featuring complex chemistry. In this approach electrons are described fully kinetically using Particle-In-Cell/Monte-Carlo (PIC/MCC) scheme, whereas…
Energetic electrons are a common feature of interplanetary shocks and planetary bow shocks, and they are invoked as a key component of models of nonthermal radio emission, such as solar radio bursts. A simulation study is carried out of…
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…
An efficient method for computing thermodynamic equilibrium states at the micromagnetic length scale is introduced, using the Markov chain Monte Carlo method. Trial moves include not only rotations of vectors, but also a change in their…
The hyperbolic tangent function is usually used as a reliable approximation of the equilibrium density distributions of a system with phase transitions. However, analyzing the accuracies of the numerical derivatives, we find that its…
A shock-preserving finite volume solver with the generalized Lax-Friedrichs splitting flux for Morphing Continuum Theory (MCT) is presented and verified. The numerical MCT solver is showcased in a supersonic turbulent flow with Mach 2.93…
We develop a field theory formalism for the disordered interacting electron liquid in the dynamical Keldysh formulation. This formalism is an alternative to the previously used replica technique. In addition it naturally allows for the…
We review the non-relativistic Green's-function approach to the kinetic equations for Fermi liquids far from equilibrium. The emphasis is on the consistent treatment of the off-shell motion between collisions and on the non-instant and…
An improved real-time quantum Monte Carlo procedure is presented and applied to describe the electronic transfer dynamics along molecular chains. The model consists of discrete electronic sites coupled to a thermal environment which is…
Electron transfer reactions play an essential role in many chemical and biological processes. Fermi's Golden rule, which assumes that the coupling between electronic states is small, has formed the foundation of electron transfer rate…
A simple model of the two-state ratchet type is proposed for molecular chemical engines that convert chemical free energy into mechanical work and vice versa. The engine works by catalyzing a chemical reaction and turning a rotor.…
Data for inelastic processes due to hydrogen atom collisions with manganese and titanium are needed for accurate modeling of the corresponding spectra in late-type stars. In this work excitation and charge transfer in low-energy Mn+H and…
This paper analyzes a situation which is common for magnetized technical plasmas such as dc magnetron discharges and HiPIMS systems, where secondary electrons enter the plasma after being accelerated in the cathode fall and encounter a…
Electron transfer processes are ubiquitous in chemistry and of great importance in many systems of biological and commercial interest. The ab-initio description of these processes remains a challenge in theoretical chemistry, partly due to…