Related papers: Radiative equilibrium boundary condition and corre…
We present a numerical implementation of the infinite-range exterior complex scaling (irECS) [Phys. Rev. A 81, 053845 (2010)] as an efficient absorbing boundary to the time-dependent complete-active-space self-consistent field (TD-CASSCF)…
We investigate hydrodynamic noise in a dilute granular gas during the homogeneous cooling state, by means of a proper application of the Direct Simulation Monte Carlo (DSMC) algorithm. The DSMC includes a source of randomization which is…
Continuum electrolyte models represent a practical tool to account for the presence of the diffuse layer at electrochemical interfaces. However, despite the increasing popularity of these in the field of materials science it remains unclear…
We report a general macroscopic theory for the electrodynamic response of semi-infinite metals (SIMs). The theory includes the hitherto overlooked capacitive effects due to the finite spatial extension of a surface. The basic structure of…
We discuss the initial boundary value problem for a heat equation in a domain surrounded by a layer. The main features of this problem are twofold: on one hand, the layer is thin compared to the scale of the domain, and on the other hand,…
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…
Accurate simulations of a condensed system of ions or polar molecules are concerned with proper handlings of the involved electrostatics. For such a Coulomb system at a charged planar interface, the Coulomb interaction averaged over the…
In hypersonic rarefied flows, insufficient intermolecular collisions cause significant deviations between translational and rotational temperatures, leading to strong thermal nonequilibrium. For diatomic gases such as nitrogen and oxygen,…
The Direct Simulation Monte Carlo (DSMC) method is widely employed for simulating rarefied nonequilibrium gas flows. With advances in aerospace engineering and micro/nano-scale technologies, gas flows exhibit the coexistence of rarefied and…
We prove the well--posedness of a dynamical perfect plasticity model under general assumptions on the stress constraint set and on the reference configuration. The problem is studied by combining both calculus of variations and hyperbolic…
We analyze the equilibrium spatial distribution of surface temperatures of patterned surfaces. The surface is exposed to a constant external heat flux and has a fixed internal temperature that is coupled to the outside heat fluxes by finite…
Monte Carlo PDE solvers have become increasingly popular for solving heat-related partial differential equations in geometry processing and computer graphics due to their robustness in handling complex geometries. While existing methods can…
This work presents a detailed description of the thermochemical non-equilibrium dissociation of diatomic molecules, and applies this theory to the case of $\rm H_2$ dissociation. The master equations are used to derive corresponding…
In a model of a gate-patterned quantum device it is important to choose the correct electrostatic boundary conditions (BCs) in order to match experiment. In this study, we model gated-patterned devices in doped and undoped GaAs…
We derive a model to describe the interaction of an rf-SQUID (radio frequency superconducting quantum interference device) based metasurface with free space electromagnetic waves. The electromagnetic fields are described on the base of…
A multiscale stochastic-deterministic coupling method is proposed to investigate the complex interactions between turbulent and rarefied gas flows within a unified framework. This method intermittently integrates the general synthetic…
We present a study of spin-unpolarized and spin-polarized two-dimensional uniform electron liquids using variational and diffusion quantum Monte Carlo (VMC and DMC) methods with Slater-Jastrow-backflow trial wave functions. Ground-state VMC…
In this article, we propose a generalized non-equilibrium chemical kinetics model from \textit{ab initio} simulation data obtained using accurate potential energy surfaces developed recently for the purpose of studying high-temperature air…
The confinement of heat in the core of a magnetic fusion reactor is optimised using a multidimensional optimisation algorithm. For the first time in such a study, the loss of heat due to turbulence is modelled at every stage using…
A grid-free variant of the Direct Simulation Monte Carlo (DSMC) method is proposed, named the Isotropic DSMC (I-DSMC) method, that is suitable for simulating dense fluid flows at molecular scales. The I-DSMC algorithm eliminates all grid…