Related papers: Potential of monolayer charge
We study the motion of charged particles constrained to arbitrary two-dimensional curved surfaces but interacting in three-dimensional space via the Coulomb potential. To speed-up the interaction calculations, we use the parallel compute…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
Because micro-ions accumulate around highly charged colloidal particles in electrolyte solutions, the relevant parameter to compute their interactions is not the bare charge, but an effective (or renormalized) quantity, whose value is…
We revisit the popular notion of effective or renormalized charge, which is a concept of central importance in the field of highly charged colloidal or polyelectrolyte solutions. Working at the level of a linear Debye-H\"uckel like theory…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Phospholipid monolayers at the air-water interface serve as model systems for various biological interfaces, e.g. lung surfactant layers and outer leaflets of cell membranes. Although the dynamical (viscoelastic) properties of these…
This paper focusses on the mean charge per particle of monodisperse submicron aerosol, charged by diffusion of unipolar ions in post-corona discharge. It aims to confirm and discuss the limits of considering a single value of Ni$\times$t to…
A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule…
Poisson-Boltzmann theory is the cornerstone for soft matter electrostatics. We provide novel exact analytical solutions to this non-linear mean-field approach, for the diffuse layer of ions in the vicinity of a planar or a cylindrical…
The independent atom model - pixel counting method (IAM-PCM) for the description of ion-molecule collisions is reviewed. The method was introduced (in 2016) to improve on the simple additivity rule according to which scattering cross…
Using the hypernetted-chain/mean spherical approximation (HNC/MSA) integral equations we study the electrical double layer inside and outside a model charged cylindrical vesicle (nanopore) immersed into a primitive model macroions solution,…
The phase transition behavior and charge storage mechanism of Pr$_2$MgZrO$_6$ (PMM), an oxygen-intercalated pseudocapacitor, were investigated through crystal structure analysis, Raman spectroscopy, ac conductivity spectroscopy, X ray…
We have studied both experimentally and theoretically the surface pressure isotherms of copolymers of polystyrene-polyethyleneoxide (PS-PEO) at the air-water interface. The SCMF (single chain mean-field) theory provides a very good…
Surface sensitive synchrotron-X-ray scattering studies reveal the distributions of monovalent ions next to highly charged interfaces. A lipid phosphate (dihexadecyl hydrogen-phosphate) was spread as a monolayer at the air-water interface,…
We consider the non-linear Poisson-Boltzmann theory for a single cylindrical or spherical macro-ion in symmetric 1:1, together with asymmetric 1:2 and 2:1 electrolytes. We focus on the regime where $\kappa a $, the ratio of the macro-ion…
The ion-lipid interface in Langmuir monolayers of Dipalmitoylphosphatidylcholine (DPPC) on pure water and 10 mM solutions of Na+ and K+ at different [K+]/[Na+] (a), atom/atom ratios, were studied initially by Surface Pressure (p) versus…
We study the relationship between charge density ({\rho}) and chemical potential ({\mu}) for an array of Lorentz invariant 3 + 1 dimensional holographic field theories with the minimal structure of a conserved charge. The systems considered…
A simple model is presented to calculate the potential of mean force between a polyion and a multivalent counterion inside a polyelectrolite solution. We find that under certain conditions the electrostatic interactions can lead to a strong…
We propose an analytical approximation for the dependence of the effective charge on the bare charge for spherical and cylindrical macro-ions as a function of the size of the colloid and salt content, for the situation of a unique colloid…
We give an explicit formula for the membrane potential of cells in terms of the intracellular and extracellular ionic concentrations, and derive equations for the ionic currents that flow through channels, exchangers and electrogenic pumps…