相关论文: Radiative equilibrium boundary condition and corre…
Understanding the fundamental mechanisms of single-atom catalysis (SAC) is important to design systems with improved performance and stability. This is problematic, however, because single-atom active sites are extremely difficult to…
The convergence to equilibrium for renormalised solutions to nonlinear reaction-diffusion systems is studied. The considered reaction-diffusion systems arise from chemical reaction networks with mass action kinetics and satisfy the complex…
Variational and diffusion quantum Monte Carlo (VMC and DMC) methods with Slater-Jastrow-backflow trial wave functions are used to study the spin-polarized three-dimensional uniform electron fluid. We report ground state VMC and DMC energies…
We present an explicit finite difference method to simulate the non-ideal multi-phase fluid flow. The local density and the momentum transport are modeled by the Navier-Stokes (N-S) equations and the pressure is computed by the Van der…
Density Functional Theory (DFT) calculations have been widely used to predict the activity of catalysts based on the free energies of reaction intermediates. The incorporation of the state of the catalyst surface under the electrochemical…
Multi-color Stochastic Rotation Dynamics (SRDmc) has been introduced by Inoue et al. as a particle based simulation method to study the flow of emulsion droplets in non-wetting microchannels. In this work, we extend the multi-color method…
In recent years, molecular dynamics (MD) simulations have emerged as a pivotal tool for understanding the structure, dynamics, and phase behavior in charged soft matter systems. To explore phenomena across greater length and time scales in…
Recent experiments (Guan et al. 2016a,b) showed many interesting phenomena on dynamic contact angle hysteresis while there is still a lack of complete theoretical interpretation. In this work, we study the time averaging of the apparent…
Diffusion-mediated surface phenomena are crucial for human life and industry, with examples ranging from oxygen capture by lung alveolar surface to heterogeneous catalysis, gene regulation, membrane permeation and filtration processes.…
Conventional methods for modeling thermocatalytic systems are typically based on the Kohn-Sham density functional theory (KS-DFT), neglecting the inhomogeneous distributions of gas molecules in the reactive environment. However, industrial…
Outer boundary conditions for strongly and symmetric hyperbolic formulations of 3D Einstein's field equations with a live gauge condition are discussed. The boundary conditions have the property that they ensure constraint propagation and…
The plasma edge flow, situated at the intricate boundary between plasma and neutral particles, plays a pivotal role in the design of nuclear fusion devices such as divertors and pumps. Traditional numerical simulation methods, such as the…
In this paper the normal collision of spherical particles is investigated. The particle interaction is modelled in a macroscopic way using the Hertzian contact force with additional linear damping. The goal of the work is to develop an…
Oscillatory reconnection is a specific type of time-dependent reconnection which involves periodic changes in the magnetic topology of a null point. The mechanism has been reported for a variety of magnetic field strengths and…
Many immersed boundary methods solve for surface stresses that impose the velocity boundary conditions on an immersed body. These surface stresses may contain spurious oscillations that make them ill-suited for representing the physical…
A method for making realistic estimates of the density of levels in even-even nuclei is presented making use of the Monte Carlo shell model (MCSM). The procedure follows three basic steps: (1) computation of the thermal energy with the…
Accurate prediction of phase equilibria remains a central challenge in chemical engineering. Physics-consistent machine learning methods that incorporate thermodynamic structure into neural networks have recently shown strong performance…
We study and implement a simple method, based on the Perfectly Matched Layer approach, to treat non reflecting boundary conditions with the Smoothed Particles Hydrodynamics numerical algorithm. The method is based on the concept of physical…
In this paper, we present a unified nonequilibrium model of continuum mechanics for compressible multiphase flows. The model, which is formulated within the framework of Symmetric Hyperbolic Thermodynamically Compatible (SHTC) equations,…
We use the Direct Simulation Monte Carlo (DSMC) method combined with an n-body code to study the dynamics of the interaction between a gas-rich spiral galaxy and intracluster or intragroup medium, often known as the ram pressure scenario.…