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 …
The standard mean-field Poisson–Boltzmann (PB) theory is incapable of modeling many …
On the theoretical description of weakly charged surfaces
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 …
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 …
evolution depends on the mechanism by which the inhomogeneous subsystems exchange …
A network model to predict ionic transport in porous materials
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 …
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
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 …
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
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 …
many voltage gated ion channels, such as eukaryotic sodium ones. The understanding of …
Modified Poisson--Nernst--Planck Model with Coulomb and Hard-sphere Correlations
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 …
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 …
model of concentrated electrolytes under an applied electric field. First, we provide a unified …
Structure-preserving and efficient numerical methods for ion transport
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 …
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
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 …
the variation of the free energy functional which includes the many-body Coulomb …