Related papers: Modelling the ion-exchange equilibrium in nanoporo…
We develop a mathematical model for adsorption based on averaging the flow around, and diffusion inside, adsorbent particles in a column. The model involves three coupled partial differential equations for the contaminant concentration both…
We have analyzed the expressed manifestation of the anisotropy of surface energy density in the dynamics of ultrathin nanowires, which break up into disjointed clusters when annealed below their melting temperature. The breakup process is…
The proton elastic form factor ratio is accessible in unpolarized Rosenbluth-type experiments as well as experiments which make use of polarization degrees of freedom. The extracted values show a distinct discrepancy, growing with $Q^2$.…
The paper deals with the homogenization of deformable porous media saturated by two-component electrolytes. The model relevant to the microscopic scale describes steady states of the medium while reflecting essential physical phenomena,…
Understanding the atomic structure of magnetite-carboxylic acid interfaces is crucial for tailoring nanocomposites involving this interface. We present a Monte Carlo (MC)-based method utilizing iron oxidation state exchange to model…
Magnetite is an important mineral with many interesting applications related to its magnetic, electrical and thermal properties. Typically studied by electronic structure calculations, these methods are unable to capture the complex ion…
A mathematical model is developed to describe column adsorption when the contaminant constitutes a significant amount of the fluid. This requires modelling the variation of pressure and velocity, in addition to the usual…
Ion transport through charged nanopores is commonly interpreted in terms of electrical double layer structure, leading to the expectation of cation-selective conduction in negatively charged pores. This picture can break down for…
Self-assembly of nanoparticles is an important tool in nanotechnology, with numerous applications including thin films, electronics, and drug delivery. We study the deposition of ionic nanoparticles on a glass substrate both experimentally…
In molecular simulations, machine-learning force fields can achieve ab initio accuracy at a lower cost but remain limited in the explicit modeling of electrons. In this work, we develop an electron-aware machine-learning force field, in…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…
Ionic liquids are promising candidates for novel electrolytes as they possess large electrochemical and thermodynamic stability and offer a high degree of tunability. As purely-ionic electrolyte without neutral solvent they exhibit…
A system modeling the electrophoretic motion of a charged rigid macromolecule immersed in a incompressible ionized fluid is considered. The ionic concentration is governing by the Nernst-Planck equation coupled with the Poisson equation for…
We derive the Ornstein-Zernike equation for molecular crystals of axially symmetric particles and apply the Percus-Yevick approximation to this system. The one-particle orientational distribution function has a nontrivial dependence on the…
The dependence of the actual/effective ionic concentration on the nominal salt concentration is experimentally investigated for aqueous solutions of NaCl and KCl. The actual ionic bulk density is determined by means of the impedance…
Sub-nanometer and nanometer-sized tips provide high coherence electron sources. Conventionally, the effective source size is estimated from the extent of the experimental biprism interference pattern created on the detector by applying the…
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN$^-$, K$^+$ and acetamide is improved vis-a-vis experimentally measured properties. Given…
We use a simple generic model to study the desorption of atoms from a solid surface in contact with a liquid, by using a combination of Monte Carlo and molecular dynamics simulations. The behavior of the system depends on two parameters:…
Ionic fluids under conductive confinement are central to technologies such as batteries, supercapacitors, and fuel cells. Their interfacial behavior governs energy storage and electrochemical processes. Despite their importance, the…
Emergent concepts from astroparticle physics are incorporated into a classical solution of the Einstein-Maxwell equations for a binary magnetohydrodynamic fluid, in order to describe the final equilibrium state of compact objects infused…