Many key industrial processes, from electricity production, conversion, and storage to
electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the …

Molecular dynamics (MD) simulations have become a powerful tool for investigating
electrical double layers (EDLs), which play a crucial role in various electrochemical devices …

Ionic solutions are mixtures of interacting anions and cations. They hardly resemble dilute
gases of uncharged noninteracting point particles described in elementary textbooks …

The flow of current through an ionic channel is studied using the energetic variational
approach of Liu applied to the primitive (implicit solvent) model of ionic solutions. This …

Electrostatic interactions play an important role in numerous self-assembly phenomena,
including colloidal aggregation. Although colloids typically have a dielectric constant that …

Ionic channels and semiconductor devices use atomic scale structures to control
macroscopic flows from one reservoir to another. The one-dimensional steady-state Poisson …

Abstract The Poisson–Nernst–Planck (PNP) theory is a simplified continuum model for a
wide variety of chemical, physical and biological applications. Its ability of providing …

Biological ion channels are proteins that passively conduct ions across membranes that are
otherwise impermeable to ions. Here, we present a model of ion permeation and selectivity …

Monte Carlo simulations of equilibrium selectivity of Na channels with a DEKA locus are
performed over a range of radius R and protein dielectric coefficient ɛ p. Selectivity arises …

Molecular dynamics (MD) simulations accelerated by high-performance computing (HPC)
methods are powerful tools to investigate and extract the microscopic mechanisms …