相关论文: Simple Formula for Marcus-Hush-Chidsey Kinetics
We present a concurrent Monte Carlo (MC) - molecular dynamics (MD) approach to modeling of matter response to excitation of its electronic system. The two methods are combined on-the-fly at each time step in one code, TREKIS-4. The MC model…
In molecular simulations, machine-learning force fields can achieve ab initio accuracy at a lower cost but remain limited in the explicit modeling of electrons. In this work, we develop an electron-aware machine-learning force field, in…
We report a Keldysh-like model for the electron transition rate in dielectrics under an intense circularly polarized laser. We assume a parabolic two-band system and the Houston function as the time-dependent wave function of the valence…
We present theoretical models for the time-dependent voltage of an electrochemical cell in response to a current step, including effects of diffuse charge (or "space charge") near the electrodes on Faradaic reaction kinetics. The full model…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
The calculation of optimal structures in reaction-diffusion models is of great importance in many physicochemical systems. We propose here a simple method to monitor the number of interphases for long times by using a boundary flux…
We try to improve the Thomas-Fermi model for the total energy and electron density of atoms and molecules by directly modifying the Euler equation for the electron density, which we argue is less affected by nonlocal corrections. Here we…
A new combined PIC-MCC approach is developed for accurate and fast simulation of a radio frequency discharge at low gas pressure and high density of plasma. Test calculations of transition between different modes of electron heating in a…
The lattice Boltzmann model is a simplified kinetic method based on the particle distribution function. We use this method to simulate problems in MEMS, in which the velocity slip near the wall plays an important role. It is demonstrated…
Analytical formulation of sub-cycle modulation (SCM) of dielectrics including electron excitation is presented. The SCM is sensitive to not only the time-resolved dynamical Franz-Keldysh effect (Tr-DFKE) [T. Otobe, et al., Phys. Rev. B 93,…
Nonequilibrium steady state of isothermal biochemical cycle kinetics has been extensively studied, but much less investigated under non-isothermal conditions. However, once the heat exchange between subsystems is rather slow, the isothermal…
The kinetic behavior of a phase field model of electrochemistry is explored for advancing (electrodeposition) and receding (electrodissolution) conditions in one dimension. We described the equilibrium behavior of this model in [J. E.…
A method to calculate the statistics of energy exchange between quantum systems is presented. The generating function of this statistics is expressed through a Keldysh path integral. The method is first applied to the problem of heat…
Electrochemical reactions represent essential processes in fundamental chemistry that foster a wide range of applications. Although most electrochemical reactions in bulk substances can be well described by the classical Marcus-Gerischer…
Chemical reaction network theory is a powerful framework to describe and analyze chemical systems. While much about the concentration profile in an equilibrium state can be determined in terms of the graph structure, the overall reaction's…
We propose a new model suitable for a nonequilibrium molecular dynamics (MD) simulation of electrical conductors. The model consists of classical electrons and atoms. The atoms compose a lattice vibration system. The electrons are scattered…
Lattice gas and lattice Boltzmann methods are recently developed numerical schemes for simulating a variety of physical systems. In this paper a new lattice Boltzmann model for modeling two-dimensional incompressible magnetohydrodynamics…
Magnetic fields, compressibility and turbulence are important factors in many terrestrial and astrophysical processes. While energy dynamics, i.e. how energy is transferred within and between kinetic and magnetic reservoirs, has been…
Rate coefficients of the Arrhenius-Neel form are calculated for thermally activated magnetic moment reversal for dual layer exchange-coupled composite (ECC) media based on the Langer formalism and are applied to study the sweep rate…
We performed numerical simulations to study the response of magnetohydrodynamics (MHD) to large-scale stochastic forcing mechanisms parametrized by one parameter, $0 \le a \le1$, going from direct injection on the velocity field ($a = 1$)…