相关论文: Radiative equilibrium boundary condition and corre…
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…
A general derivation is proposed for several boundary conditions arisen in the lattice Boltzmann simulations of various physical problems. Pair-wise moment conservations are proposed to enforce the boundary conditions with given macroscopic…
Under temperature oscillation, cyclic molecular machines such as catalysts and enzymes could harness energy from the oscillatory bath and use it to drive other processes. Using a novel geometrical approach, under fast temperature…
The possible importance of oxide formation for the catalytic activity of transition metals in heterogenous oxidation catalysis has evoked a lively discussion over the recent years. On the more noble transition metals (like Pd, Pt or Ag) the…
We present a self-consistent representation of the atmosphere and implement the interactions of light with the atmosphere using a photon Monte Carlo approach. We compile global climate distributions based on historical data, self-consistent…
The high temperature many-body density matrix is fundamental to path integral computation. The pair approximation, where the interaction part is written as a product of pair density matrices, is commonly used and is accurate to order tau…
We study the hydrodynamic and hydrostatic limits of the one-dimensional open symmetric inclusion process with slow boundary. Depending on the value of the parameter tuning the interaction rate of the bulk of the system with the boundary, we…
A quantum particle moving under the influence of singular interactions on embedded surfaces furnish an interesting example from the spectral point of view. In these problems, the possible occurrence of a bound state is perhaps the most…
First of all, this paper presents some improvements of DSMC method in the form of new schemes and approaches, that, for a wide class of problems, increase performance and reduce the demands on computer resources. The most important…
We present an accurate and efficient algorithm to calculate the electrostatic interaction of charged point particles with partially periodic boundary conditions that are confined along the nonperiodic direction by two metallic parallel…
This work presents a generalization of the Kraynik-Reinelt (KR) boundary conditions for nonequilibrium molecular dynamics simulations. In the simulation of steady, homogeneous flows with periodic boundary conditions, the simulation box…
During the past decades, the numerical methods based on Navier-Stokes (N-S) equations and direct simulation Monte Carlo (DSMC) methods have been proved effective in simulating flows in the continuum and rarefied regimes, respectively.…
Nonlocal correlations play an essential role in correlated electron systems, especially in the vicinity of phase transitions and crossovers, where two-particle correlation functions display a distinct momentum dependence. In nonequilibrium…
Dissipation and adhesion are important in many areas of materials science, including friction and lubrication, cold spray deposition, and micro-electromechanical systems (MEMS). Another interesting problem is the adhesion of mineral grains…
Diffusion quantum Monte Carlo (DMC) and coupled cluster theory [CCSD(T)] are widely-employed benchmark methods for noncovalent interactions (NCIs). However, recent studies have reported notable discrepancies across several hydrogen-bonded…
In this paper, we consider dynamic optimization of thermal and isothermal oil recovery processes which involve multicomponent three-phase flow in porous media. We present thermodynamically rigorous models of these processes based on 1)…
The influence of high-enthalpy effects on hypersonic turbulent boundary layers is investigated by means of direct numerical simulations (DNS). A quasi-adiabatic flat-plate air flow at free-stream Mach number equal to 10 is simulated up to…
We use multi-scale modeling to analyze laser-induced fluorescence (LIF) measurements of the CO oxidation reaction over Pd(100) at near-ambient reaction conditions. Integrating density-functional theory based kinetic Monte Carlo simulations…
In plasma edge simulations, the behavior of neutral particles is often described by a Boltzmann--BGK equation. Solving this kinetic equation and estimating the moments of its solution are essential tasks, typically carried out using Monte…
Radiative mixing layers arise wherever multiphase gas, shear, and radiative cooling are present. Simulations show that in steady state, thermal advection from the hot phase balances radiative cooling. However, many features are puzzling.…