Related papers: Electrolyte solutions at heterogeneously charged s…
We present a dynamic density functional theory (dDFT) which takes into accou nt the advection of the particles by a flowing solvent. For potential flows we can use the same closure as in the absence of solvent flow. The structure of the…
We study the steady state response of a dilute monovalent electrolyte solution to an external source with a constant relative velocity with respect to the fluid. The source is taken as a combination of three perturbations: an external force…
We develop a classical density functional theory (DFT) for two site associating fluids in spatially uniform external fields which exhibit orientational inhomogeneities. The Helmholtz free energy functional is obtain using Wertheim's…
We utilize the self-consistent field theory to explore the mechanical and electrical properties of charged surfaces immersed in polyelectrolyte solutions that could be potentially useful for electrochemical applications. Our research…
Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been…
The aim of the paper is to study the renormalizations of the charge and of the screening length that appear in the large-distance behavior of the effective pairwise interaction between two charges in a dilute electrolyte solution, both…
According to classical electrolyte theories interactions in dilute (low ion density) electrolytes decay exponentially with distance, with the Debye screening length the characteristic length-scale. This decay length decreases monotonically…
Inspired by recent experimental observations of anomalously large decay lengths in concentrated electrolytes, we revisit the Restricted Primitive Model (RPM) for an aqueous electrolyte. We investigate the asymptotic decay lengths of the…
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
We present a versatile density functional approach (DFT) for calculating the depletion potential in general fluid mixtures. In contrast to brute force DFT, our approach requires only the equilibrium density profile of the small particles…
We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzberg, Hedeg{\aa}rd, J. Chem. Theory Comput.18, 2022, 3671).…
The formalism of density functional theory (DFT) can be easily extended to the time dependent case (TDDFT). However, while in the static case the theory is well established and is expected to be, at least in principle, an exact approach for…
Wetting of a charged substrate by an electrolyte solution is investigated by means of classical density functional theory applied to a lattice model. Within the present model the pure, i.e., salt-free solvent, for which all interactions are…
A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, multiradicals, and reaction barriers. Recently, we combined…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
The three-phase contact line formed by the intersection of a liquid-vapor interface of an electrolyte solution with a charged planar substrate is studied in terms of classical density functional theory applied to a lattice model. The…
In this work, we investigate dispersion interactions in a selection of atomic, molecular, and molecule-surface systems, comparing high-level correlated methods with empirically-corrected density functional theory (DFT). We assess the…
We test the applicability of density functional theory (DFT) to spectral perturbations taking an example of a Cs atom surrounded by superfluid helium. The atomic DFT of helium is used to obtain the distribution of helium atoms around the…
Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…
Understanding the nanoscale effects controlling the dynamics of a contact line -- defined as the line formed at the junction of two fluid phases and a solid -- has been a longstanding problem in fluid mechanics pushing experimental and…