相关论文: Radiative equilibrium boundary condition and corre…

This work is intended as an attempt to study the non-perturbative renormalization of bound state problem of finitely many Dirac-delta interactions on Riemannian manifolds, S^2, H^2 and H^3. We formulate the problem in terms of a finite…

Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…

We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…

We introduce a non-reflecting boundary condition for the simulation of thermal flows with the lattice Boltzmann Method (LBM). We base the derivation on the locally one-dimensional inviscid analysis, and define target macroscopic values at…

The use of fully or partially absorbing boundary conditions for diffusion-based problems has become paradigmatic in physical chemistry and biochemistry to describe reactions occurring in solutions or in living media. However, as chemical…

A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…

A model for plasma/neutral fluid interaction was developed and included in the DELiTE code framework implementation of non-linear MHD equations. The source rates of ion, electron and neutral fluid momentum and energy due to ionization and…

We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…

A necessary and sufficient set of conditions for a quasisymmetric magnetic field in the form of constraint equations is derived from first principles. Without any assumption regarding the magnetohydrodynamic (MHD) equilibrium of the plasma,…

The many-body diffusion quantum Monte Carlo (DMC) method with twist-averaged boundary conditions is used to calculate the ground-state equation of state and the energetics of point defects in fcc aluminum using supercells up to 1331 atoms.…

Computational modeling and simulation of fluid-structure interactions constitute a fundamental cornerstone for advancing aerospace engineering endeavors. This paper addresses the notion and implementation of the immersed boundary method for…

A wide variety of physical, chemical, and biological processes involve diffusive particles interacting with surfaces containing reactive patches. The theory of boundary homogenization seeks to encapsulate the effective reactivity of such a…

Inspired by recent experimental observations of anomalously large decay lengths in concentrated electrolytes, we revisit the Restricted Primitive Model (RPM) for an aqueous electrolyte. We investigate the asymptotic decay lengths of the…

We develop a general description of how information propagates through a magnetohydrodynamic (MHD) system based on the method of characteristics and use that to formulate numerical boundary conditions (BCs) that are intrinsically consistent…

We show how accurate benchmark values of the surface formation energy of crystalline lithium hydride can be computed by the complementary techniques of quantum Monte Carlo (QMC) and wavefunction-based molecular quantum chemistry. To…

We present a new method to couple the Direct Simulation Monte Carlo (DSMC) algorithm with molecular dynamics (MD). The coupling approach generalizes prior coupling methods using a cell-based decision. The approach is supported by a lifting…

We consider the numerical solution of coupled volume-surface reaction-diffusion systems having a detailed balance equilibrium. Based on the conservation of mass, an appropriate quadratic entropy functional is identified and an…

Nonequilibrium interfacial thermodynamics is formulated in the presence of surface reactions for the study of diffusiophoresis in isothermal systems. As a consequence of microreversibility and Onsager-Casimir reciprocal relations,…

We present a spectral-domain (SD) technique for the efficient analysis of metasurfaces. The metasurface is modeled by generalized sheet transition conditions (GSTCs) as a zero-thickness sheet creating a discontinuity in the electromagnetic…

We apply the coarse-grained Hall-Vinen-Bekarevich-Khalatnikov (HVBK) equations to model the statistically steady-state, turbulent, cylindrically symmetric radial counterflow generated by a moderately large heat flux from the surface of a…