Related papers: Numerical Methods for a Poisson-Nernst-Planck-Ferm…
It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory (DFT) based molecular dynamics…
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…
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 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…
In the framework of a multiscale modeling approach, we present a systematic study of a bipolar rectifying nanopore using a continuum and a particle simulation method. The common ground in the two methods is the application of the…
Electrochemical cells serve as a building block for producing and storing electrical energy from chemical reactions. The analysis of ion transport in these systems forms the foundation for understanding more complex electrochemical systems…
In situations involving large potentials or surface charges, the Poisson Boltzman(PB) equation has shortcomings because it neglects ion-ion interactions and steric effects. This has been widely recognized by the electrochemistry community,…
In this article we address the study of ion charge transport in the biological channels separating the intra and extracellular regions of a cell. The focus of the investigation is devoted to including thermal driving forces in the…
In this paper, to study ionic steric effects, we present a linear, decoupled, second-order accurate in time and structure-preserving scheme with finite element approximations for Carreau fluid equations coupled with steric…
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…
A pore network modeling (PNM) framework for the simulation of transport of charged species, such as ions, in porous media is presented. It includes the Nernst-Planck (NP) equations for each charged species in the electrolytic solution in…
The Poisson-Nernst-Planck system of equations used to model ionic transport is interpreted as a gradient flow for the Wasserstein distance and a free energy in the space of probability measures with finite second moment. A variational…
Ion channels are of major interest and form an area of intensive research in the fields of biophysics and medicine since they control many vital physiological functions. The aim of this work is on one hand to propose a fully stochastic and…
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…
We derive a set of modified Poisson-Nernst-Planck (mPNP) equations for ion transport from the variation of the free energy functional which includes the many-body Coulomb correlation in media of variable dielectric coefficient. The…
The Poisson-Nernst-Planck equations with generalized Frumkin-Butler-Volmer boundary conditions (PNP-FBV) describe ion transport with Faradaic reactions and have applications in a wide variety of fields. Using an adaptive time-stepper based…
We consider numerical methods for the Poisson-Nernst-Planck-Cahn-Hilliard (PNPCH) equations with steric interactions. We propose a novel energy stable numerical scheme that respects mass conservation and positivity at the discrete level.…
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 this…
The Poisson-Nernst-Planck (PNP) equations are one of the most effective model for describing electrostatic interactions and diffusion processes in ion solution systems, and have been widely used in the numerical simulations of biological…
Previous studies have highlighted significant advancements in multimodal fusion. Nevertheless, such methods often encounter challenges regarding the efficacy of feature extraction, data integrity, consistency of feature dimensions, and…