Electrostatic correlation induced ion condensation and charge inversion in multivalent electrolytes

NR Agrawal, R Wang - Journal of Chemical Theory and …, 2022 - ACS Publications
The study of the electrical double layer lies at the heart of colloidal and interfacial science.
The standard mean-field Poisson–Boltzmann (PB) theory is incapable of modeling many …

On the theoretical description of weakly charged surfaces

R Wang, ZG Wang - The Journal of chemical physics, 2015 - pubs.aip.org
It is widely accepted that the Poisson-Boltzmann (PB) theory provides a valid description for
charged surfaces in the so-called weak coupling limit. Here, we show that the image charge …

Unified framework of multiscale density functional theories and its recent applications

S Zhao, Y Liu, X Chen, Y Lu, H Liu, Y Hu - Advances in Chemical …, 2015 - Elsevier
Most chemical engineering processes involve complex multiphase fluid systems, and their
evolution depends on the mechanism by which the inhomogeneous subsystems exchange …

A network model to predict ionic transport in porous materials

F Henrique, PJ Żuk, A Gupta - Proceedings of the National …, 2024 - National Acad Sciences
Understanding the dynamics of electric-double-layer (EDL) charging in porous media is
essential for advancements in next-generation energy storage devices. Due to the high …

[HTML][HTML] A fast spectral method for electrostatics in doubly periodic slit channels

O Maxian, RP Peláez, L Greengard… - The Journal of Chemical …, 2021 - pubs.aip.org
We develop a fast method for computing the electrostatic energy and forces for a collection
of charges in doubly periodic slabs with jumps in the dielectric permittivity at the slab …

A review of mathematical modeling, simulation and analysis of membrane channel charge transport

D Chen, G Wei - arXiv preprint arXiv:1611.04573, 2016 - arxiv.org
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 …

Modified Poisson--Nernst--Planck Model with Coulomb and Hard-sphere Correlations

M Ma, Z Xu, L Zhang - SIAM Journal on Applied Mathematics, 2021 - SIAM
We develop a modified Poisson--Nernst--Planck model which includes both the long-range
Coulomb and short-range hard-sphere correlations in its free energy functional such that the …

Electric-field-induced oscillations in ionic fluids: a unified formulation of modified Poisson–Nernst–Planck models and its relevance to correlation function analysis

H Frusawa - Soft Matter, 2022 - pubs.rsc.org
We theoretically investigate an electric-field-driven system of charged spheres as a primitive
model of concentrated electrolytes under an applied electric field. First, we provide a unified …

Structure-preserving and efficient numerical methods for ion transport

J Ding, Z Wang, S Zhou - Journal of Computational Physics, 2020 - Elsevier
Ion transport, often described by the Poisson–Nernst–Planck (PNP) equations, is ubiquitous
in electrochemical devices and many biological processes of significance. In this work, we …

Modified Poisson--Nernst--Planck model with accurate Coulomb correlation in variable media

P Liu, X Ji, Z Xu - SIAM Journal on Applied Mathematics, 2018 - SIAM
We derive a set of modified Poisson--Nernst--Planck (PNP) equations for ion transport from
the variation of the free energy functional which includes the many-body Coulomb …