相关论文: Radiative equilibrium boundary condition and corre…
A general and local reactive boundary condition (RBC) for studying first-order equilibrium reactions using the lattice Boltzmann method (LBM) is presented. Its main characteristics are accurate reproduction of wall diffusion, invariance to…
We are dealing with boundary conditions for Dirac-type operators, i.e., first order differential operators with matrix-valued coefficients, including in particular physical many-body Dirac operators. We characterize (what we conjecture is)…
The Dynamic Monte Carlo (DMC) method is an established molecular simulation technique for the analysis of the dynamics in colloidal suspensions. An excellent alternative to Brownian Dynamics or Molecular Dynamics simulation, DMC is…
By breaking both the axial and the spatial reflection symmetries, we develop multidimensionally constrained relativistic mean field (MDC-RMF) models. The nuclear shape is assumed to be invariant under the reversion of $x$ and $y$ axes,…
The analytical method of solving the boundary problems for a system of equations describing the behaviour of electrons and an electric field in the Maxwell plasma half-space is developed. Here the diffusion reflection of electrons from the…
We revisit the electromagnetic problem of wave incidence upon a uniform, dissipative dielectric slab of finite thickness. While this problem is easily solved via interface field continuity, we treat it under the viewpoint of radiative…
Radiative processes play a pivotal role in shaping the thermal and chemical states of gas across diverse astrophysical environments, from the interstellar medium (ISM) to the intergalactic medium. We present a hybrid cooling model for…
A theoretical model is developed to study the equilibrium electromagnetic properties of a spherically symmetric dust molecular cloud (DMC) structure on the Jeans scale. It applies a technique based on the modified Lane-Emden equation…
A general scheme has been proposed to study the critical behaviour of integrable interaction-round-a-face models with fixed boundary conditions. It has been shown that the boundary crossing symmetry plays an important role in determining…
We consider a model system consisting of two reaction-diffusion equations, where one species diffuses in a volume while the other species diffuses on the surface which surrounds the volume. The two equations are coupled via a nonlinear…
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…
We present a novel mechanism for thermalizing a system of particles in equilibrium and nonequilibrium situations, based on specifically modeling energy transfer at the boundaries via a microscopic collision process. We apply our method to…
Surface-response functions are one of the most promising routes for bridging the gap between fully quantum-mechanical calculations and phenomenological models in quantum nanoplasmonics. Within all the currently available recipes for…
The thoracic diaphragm is the muscle that drives the respiratory cycle of a human being. Using a system of partial differential equations (PDEs) that models linear elasticity we compute displacements and stresses in a two-dimensional cross…
A collisional-radiative non-equilibrium impurity treatment for JOREK 3D nonlinear magneto-hydrodynamic (MHD) simulations has been developed. The impurities are represented by super-particles flowing along the fluid velocity field lines,…
In this paper we extend the familiar continuum electrostatic model with a perturbation to the usual macroscopic boundary condition. The perturbation is based on the mean spherical approximation (MSA), to derive a multiscale hydration-shell…
Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Here, we present an empirical approach to simultaneously optimize semi-local exchange and non-local…
We examine the phase space structures that govern reaction dynamics in the absence of critical points on the potential energy surface. We show that in the vicinity of hyperbolic invariant tori it is possible to define phase space dividing…
In this paper, we consider the capabilities of the Boltzmann equation with the Shakhov and ellipsoidal models for the collision term to capture the characteristics of rarefied gas flows. The benchmark is performed by comparing the results…
We assess the dielectrically consistent reference interaction site model (DRISM) as an implicit electrolyte framework for modeling the electrochemical double layer, and compare it with the Poisson-Boltzmann model and explicit molecular…