Effects of fluid–solid interaction strength on wetting of graphite-like substrates by water: density functional theory

O Pizio, S Sokołowski - Molecular Physics, 2022 - Taylor & Francis
We have explored wetting of graphite-like substrates by water using density functional
approach for classical associating fluids. The four-site fluid water model without electrostatic …

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 …

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 …

Wetting transition of nonpolar neutral molecule system on a neutral and atomic length scale roughness substrate

S Zhou - Journal of Statistical Physics, 2018 - Springer
One recently proposed new method for accurately determining wetting temperature is
applied to the wetting transition occurring in a single component nonpolar neutral molecule …

The double-layer structure of overscreened surfaces by smeared-out ions

D Frydel - The Journal of chemical physics, 2016 - pubs.aip.org
The present work focuses on the structure of a double-layer of overscreened charged
surfaces by smeared-out charges and probes the link between the structure of a double …

General theory of charge regulation within the Poisson-Boltzmann framework: Study of a sticky-charged wall model

D Frydel - The Journal of chemical physics, 2019 - pubs.aip.org
This work introduces a sticky-charge wall model as a simple and intuitive representation of
charge regulation. Implemented within the mean-field level of description, the model …

Thermodynamic geometry of the Gaussian core model fluid

G Ruppeiner, P Mausbach, HO May - Fluid Phase Equilibria, 2021 - Elsevier
The three-dimensional Gaussian core model (GCM) for soft-matter systems has repulsive
interparticle interaction potential ϕ (r)= ε exp [−(r/σ) 2], with r the distance between a pair of …

Non-hyperuniform metastable states around a disordered hyperuniform state of densely packed spheres: Stochastic density functional theory at strong coupling

H Frusawa - Soft Matter, 2021 - pubs.rsc.org
The disordered and hyperuniform structures of densely packed spheres near and at
jamming are characterized by vanishing of long-wavelength density fluctuations, or …

One-dimensional Coulomb system in a sticky wall confinement: Exact results

D Frydel - Physical Review E, 2019 - APS
This work investigates a one-component one-dimensional Coulomb system in sticky wall
confinement. Sticky wall is introduced as an alternative and intuitive depiction of charge …