Significant progress has been made in recent years in theoretical modeling of the electric
double layer (EDL), a key concept in electrochemistry important for energy storage …

Ongoing scientific interest is aimed at the properties and structure of electric double layers
(EDLs), which are crucial for capacitive energy storage, water treatment, and energy …

A mechanistic model is developed to predict the swelling pressure of fully saturated,
bentonite-based materials in distilled water or dilute saline solutions over a large range of …

Comparisons are made among Molecular Dynamics (MD), Classical Density Functional
Theory (c-DFT), and Poisson–Boltzmann (PB) modeling of the electric double layer (EDL) for …

Capacitive mixing (CAPMIX) and capacitive deionization (CDI) are promising candidates for
harvesting clean, renewable energy and for the energy efficient production of potable water …

We study, using Density Functional theory (DFT) and Monte Carlo simulations, aqueous
electrolyte solutions between charged infinite planar surfaces, in contact with a bulk salt …

The purpose of this study is to provide data for the primitive model of the planar electrical
double layer, where ions are modeled as charged hard spheres, the solvent as an implicit …

An optimal combination of power and energy characteristics is beneficial for the further
progress of supercapacitors-based technologies. We develop a nanoscale dynamic …

Density functional theory (DFT) calculations are typically based on approximate functionals
that link the free energy of a multi-body system of interest with the underlying one-body …

We apply recently developed version of a density functional theory [Z. Wang, L. Liu, and I.
Neretnieks, J. Phys.: Condens. Matter 23, 175002 (2011)] https://doi. org/10.1088/0953 …