相关论文: Multiscale modeling of a rectifying bipolar nanopo…
In a multiscale modeling approach, we present computer simulation results for a rectifying bipolar nanopore on two modeling levels. In an all-atom model, we use explicit water to simulate ion transport directly with the molecular dynamics…
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing…
We present a scaling behavior of a rectifying bipolar nanopore as a function of the parameter $\xi=R_{\mathrm{P}}/(\lambda z_{\mathrm{if}})$, where $R_{\mathrm{P}}$ is the radius of the pore, $\lambda$ is the characteristic screening length…
The Poisson-Nernst-Planck (PNP) equations are fundamental for modeling ion transport in electrochemical systems, capturing the intricate interplay of concentration gradients, electric fields, and ion fluxes essential for applications such…
We present a modeling study of a nanopore-based transistor computed by a mean-field continuum theory (Poisson-Nernst-Planck, PNP) and a hybrid method including particle simulation (Local Equilibrium Monte Carlo, LEMC) that is able to take…
The molecular mechanism of ion channel gating and substrate modulation is elusive for many voltage gated ion channels, such as eukaryotic sodium ones. The understanding of channel functions is a pressing issue in molecular biophysics and…
We present a 3D finite element solver for the nonlinear Poisson-Nernst-Planck (PNP) equations for electrodiffusion, coupled to the Stokes system of fluid dynamics. The model serves as a building block for the simulation of macromolecule…
In this paper, we propose and validate a two-species Multiscale model for a Poisson-Nernst-Planck (PNP) system, focusing on the correlated motion of positive and negative ions under the influence of a trap. Specifically, we aim to model…
We propose a modified Poisson-Nernst-Planck (PNP) model to investigate charge transport in electrolytes of inhomogeneous dielectric environment. The model includes the ionic polarization due to the dielectric inhomogeneity and the ion-ion…
This work presents a finite element method for a modified Poisson-Nernst-Planck/Navier-Stokes (PNP/NS) model under the mechanical equilibrium, developed for compressible electrolytes. Another key contribution of this work is the reduction…
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…
Starting with a microscopic (individual-based) Brownian dynamics model of charged particles (ions), its macroscopic description is derived as a system of partial differential equations that govern the evolution of ion concentrations in…
Effective Poisson-Nernst-Planck (PNP) equations are derived for macroscopic ion transport in charged porous media under periodic fluid flow by an asymptotic multi-scale expansion with drift. The microscopic setting is a two-component…
Bipolar nanofluidic diode is based on nanopore with positive and negative surface charges separated by a junction. This paper investigates the effects of the pore structure, taking the bullet-like pore as an example, on the ion current…
A system modeling the electrophoretic motion of a charged rigid macromolecule immersed in a incompressible ionized fluid is considered. The ionic concentration is governing by the Nernst-Planck equation coupled with the Poisson equation for…
We consider the Poisson-Nernst-Planck system which is well-accepted for describing dilute electrolytes as well as transport of charged species in homogeneous environments. Here, we study these equations in porous media whose electric…
The scaling behavior for the rectification of bipolar nanopores is studied using the Nernst-Planck equation coupled to the Local Equilibrium Monte Carlo method. The bipolar nanopore's wall carries $\sigma$ and $-\sigma$ surface charge…
Modeling of biomolecular systems plays an essential role in understanding biological processes, such as ionic flow across channels, protein modification or interaction, and cell signaling. The continuum model described by the…
Ion flow in charged nanopores is strongly influenced by the ratio of the Debye length to the pore radius. We investigate the asymptotic behaviour of solutions to the Poisson-Nernst-Planck (PNP) system in narrow pore like geometries and…
We have investigated ion current rectification properties of a recently prepared bipolar nanofluidic diode. This device is based on a single conically shaped nanopore in a polymer film whose pore walls contain a sharp boundary between…