Related papers: Numerical Methods for a Poisson-Nernst-Planck-Ferm…
The Poisson-Nernst-Planck (PNP) system is a widely accepted model for simulation of ionic channels. In this paper, we design, analyze, and numerically validate a second order unconditional positivity-preserving scheme for solving a reduced…
Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water at ambient conditions by means of molecular dynamics (MD)…
The Poisson-Fermi model is an extension of the classical Poisson-Boltzmann model to include the steric and correlation effects of ions and water treated as nonuniform spheres in aqueous solutions. Poisson-Boltzmann electrostatic…
Streamers are ionization fronts that occur in gases at atmospheric and sub-atmospheric pressures. Numerical studies of streamers are important for practical applications but are challenging due to the multiscale nature of this discharge…
In this paper, we introduce and analyze a class of numerical schemes that demonstrate remarkable superiority in terms of efficiency, the preservation of positivity, energy stability, and high-order precision to solve the time-dependent…
A modified Poisson-Nernst-Planck system in a bounded domain with mixed Dirichlet-Neumann boundary conditions is analyzed. It describes the concentrations of ions immersed in a polar solvent and the correlated electric potential due to the…
Experiments measuring currents through single protein channels show unstable currents. Channels switch between 'open' or 'closed' states in a spontaneous stochastic process called gating. Currents are either (nearly) zero or at a definite…
In this article, we propose and analyze a fully coupled, nonlinear, and energy-stable virtual element method (VEM) for solving the coupled Poisson-Nernst-Planck (PNP) and Navier--Stokes (NS) equations modeling microfluidic and…
Charge dynamics play essential role in many practical applications such as semiconductors, electrochemical devices and transmembrane ion channels. A Maxwell-Amp\`{e}re Nernst-Planck (MANP) model that describes charge dynamics via…
In this article we address the three-dimensional modeling and simulation of biological ion channels using a continuum-based approach. Our multi-physics formulation self-consistently combines, to the best of our knowledge for the first time,…
In marine offshore engineering, cost-efficient simulation of unsteady water waves and their nonlinear interaction with bodies are important to address a broad range of engineering applications at increasing fidelity and scale. We consider a…
Potassium ion channels are critical components of biology. They conduct potassium ions across the cell membrane with remarkable speed and selectivity. Understanding how they do this is crucially important for applications in neuroscience,…
Ion transport in biological and synthetic nanochannels is characterized by phenomena such as ion current fluctuations and rectification. Recently, it has been demonstrated that nanofabricated synthetic pores can mimic transport properties…
This study investigates the flux ratios of ionic flows using Poisson-Nernst-Planck (PNP) models. The flux ratio measures the effect of permanent charge on the ion fluxes and can exhibit bifurcation, where a small parameter change causes a…
It is well known that the number of particles should be scaled up to enable industrial scale simulation. The calculations are more computationally intensive when the motion of the surrounding fluid is considered. Besides the advances in…
The Poisson-Nernst-Planck (PNP) system is a standard model for describing ion transport. In many applications, e.g., ions in biological tissues, the presence of thin boundary layers poses both modelling and computational challenges. In a…
Validity of fluid models breaks down for non-thermal or weakly collisional plasmas which often occur e.g. in the solar wind. In these regimes one has to resort to modelling through the first-principle Vlasov-Maxwell system, but its…
This paper presents results of numerical simulations of electron tunneling through water that extend our previous calculations on such systems in several ways. First, a tip-substrate configuration is used; second, calculations are carried…
Electrical submersible pumps (ESPs) are prevalently utilized as artificial lift systems in the oil and gas industry. These pumps frequently encounter multiphase flows comprising a complex mixture of hydrocarbons, water, and sediments. Such…
Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing nuclear quantum effects in materials. However, their computational intensity and reliance on multiple software packages often limit their applicability…