Related papers: First-principles molecular dynamics simulations at…
Plasma supports collective modes and particle-wave interactions that leads to complex behavior in inertial fusion energy applications. While plasma can sometimes be modeled as a charged fluid, a kinetic description is useful towards the…
We study compressible fluid flow in narrow two-dimensional channels using a novel molecular dynamics simulation method. In the simulation area, an upstream source is maintained at constant density and temperature while a downstream…
Surface flashover across insulator in vacuum is a destructive plasma discharge which undermines the behaviors of a range of applications in electrical engineering, particle physics, space engineering, etc. This phenomenon is widely modeled…
The effective mixing behavior of solutes in porous media is fundamentally connected to the development of a local mixing interface between the two initial solutions, which is characterized by a complex lamellar structure. The deformation of…
We developed a computational framework for simulating thin fluid flow in narrow interfaces between contacting solids, which is relevant for a range of engineering, biological and geophysical applications. The treatment of this problem…
Energy level alignment at solid-solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this…
We demonstrate that with two small modifications, the popular dielectric continuum model is capable of predicting, with high accuracy, ion solvation thermodynamics in numerous polar solvents, and ion solvation free energies in…
A numerical method based upon the immersed boundary technique for the fluid-solid coupling and on a soft-sphere approach for solid-solid contact is used to perform direct numerical simulation of the flow-induced motion of a thick bed of…
Drift-diffusion plasma fluid models are commonly used to simulate electric discharges. Such models can computationally be very efficient if they are combined with explicit time integration. This paper deals with two issues that often arise…
The performance of modern lithium-sulfur (Li/S) battery systems critically depends on the electrolyte and solvent compositions. For fundamental molecular insights and rational guidance of experimental developments, efficient and…
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…
We propose a new unfitted finite element method for simulation of two-phase flows in presence of insoluble surfactant. The key features of the method are 1) discrete conservation of surfactant mass; 2) the possibility of having meshes that…
A robust method to handle vacuum and near vacuum regions in hybrid simulations for space and astrophysical plasmas is presented. The conventional hybrid simulation model dealing with kinetic ions and a massless charge-neutralizing electron…
Multiphase flows are commonly found in chemical engineering processes such as distillation columns, bubble columns, fluidized beds and heat exchangers. The physical boundaries of domains in numerical simulations of multiphase flows are…
In this article, we propose a novel conservative diffuse-interface method for the simulation of immiscible compressible two-phase flows. The proposed method discretely conserves the mass of each phase, momentum and total energy of the…
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…
The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…
Surface-subsurface flow models for hydrological applications solve a coupled multiphysics problem. This usually consists of some form of the Richards and shallow water equations. A typical setup couples these two nonlinear partial…
This paper explores the feasibility of quantum simulation for partial differential equations (PDEs) with physical boundary or interface conditions. Semi-discretisation of such problems does not necessarily yield Hamiltonian dynamics and…
The pseudopotential model within the Lattice Boltzmann Method (LBM) framework has emerged as a prominent approach in computational fluid dynamics due to its dual strengths in physical intuitiveness and computational tractability. However,…