Related papers: Modeling Concentration Profiles in Electrolytes by…
This paper studies mechanism of preconcentration of charged particles in a straight micro-channel embedded with permselective membranes, by numerically solving coupled transport equations of ions, charged particles and solvent fluid without…
The energy functional, the governing partial differential equation(s) (PDE), and the boundary conditions need to be consistent with each other in a modeling system. In electrolyte solution study, people usually use a free energy form of an…
We study the geometric particle-in-cell methods for an electrostatic hybrid plasma model. In this model, ions are described by the fully kinetic equations, electron density is determined by the Boltzmann relation, and space-charge effects…
Understanding the behavior of biomolecules such as proteins requires understanding the critical influence of the surrounding fluid (solvent) environment--water with mobile salt ions such as sodium. Unfortunately, for many studies, fully…
The possibility to extract properties of an interface between two immiscible liquids, e.g., electrolyte solutions or polyelectrolyte multilayers, by means of impedance spectroscopy is investigated theoretically within a dynamic density…
Nanoscopic heterogeneities in composition and structure are quintessential for the properties of electrocatalyst materials. Here, we present a semiclassical model to study the electrochemical properties of supported electrocatalyst…
Computational modeling of charged species transport has enabled the analysis, design, and optimization of a diverse array of electrochemical and electrokinetic devices. These systems are represented by the Poisson-Nernst-Planck (PNP)…
In this paper we present a model based on dynamics of the electrons in the plasma using a simplified Boltzmann equation coupled with a Poisson equation. The motivation arose to simulate active plasma resonance spectroscopy which is used for…
The effect of the thickness of ion exchange membranes has been investigated for electrodialysis (ED) and reverse electrodialysis (RED), both experimentally and through theoretical modeling. By developing a two-dimensional model based on…
In this paper, we analyze a three-dimensional Nernst-Planck-Boussinesq (NPB) system that describes ionic electrodiffusion in an incompressible viscous fluid. This new model incorporates variational temperature and is forced by buoyancy…
Nanofluidic devices prompts unconventional ion transports appealing to energy and information technologies, thanks to the susceptibility of confined electric double layers (EDL) to various external physical fields. Although experimental…
The description of a conducting medium in thermal equilibrium, such as an electrolyte solution or a plasma, involves nonlinear electrostatics, a subject rarely discussed in the standard electricity and magnetism textbooks. We consider in…
The robust, scalable simulation of flowing electrochemical systems is increasingly important due to the synergy between intermittent renewable energy and electrochemical technologies such as energy storage and chemical manufacturing. The…
A cross-diffusion system describing ion transport through biological membranes or nanopores in a bounded domain with mixed Dirichlet-Neumann boundary conditions is analyzed. The ion concentrations solve strongly coupled diffusion equations…
Based on a discontinuous Galerkin method in the spatial directions and an improved implicit-explicit pressure-correction scheme in the temporal direction, this paper discusses a fully discrete scheme for the…
This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular…
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…
The development of new electrolyte solutions with improved characteristics is a key challenge for creating high-performance batteries, fuel cells, supercapacitors, and other electrochemical devices. The study of the potential energy…
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…
Proton exchange membrane (PEM) electrolyzers are pivotal for sustainable hydrogen production, yet their long-term performance is hindered by membrane degradation, which poses reliability and safety challenges. Therefore, accurate modeling…