Charges of the same polarity bound to a surface with a large dielectric contrast exhibit an attractive long-range Coulomb interaction, which leads to a two-particle bound state. Ensembles of like charges experience a collective long-range interaction, which results in compacted structures with interparticle separations that can be orders of magnitude smaller than the equilibrium separation of t...

A new methodology is proposed for accurate and effective incorporation of the matrix elements of the Madelung potential into ab initio embedded cluster calculations of macromolecules, polar crystals, and their surfaces. The electrostatic potential from the infinite crystal lattice is modeled by a finite number (usually several hundred) of point charges located on a surface enclosing the cluster...

By placing theories with Yangian charges on the lattice in the analogue of the St Petersburg school’s approach to the sine-Gordon system, we exhibit the Yangian structure of the auxiliary algebra, and explain how the two Yangians are related.

Molecular Dynamics (MD) simulation and Density Functional Theory (DFT) methods have been used to evaluate the efficiency of four quinoline derivatives on corrosion inhibition in the aqueous phase. Some quantum chemical parameters such as hardness (η), electrophilicity (w), polarizability (a), energy of the highest occupied molecular orbital (EHOMO), energy of th...

It is well known that the electrostatic repulsions between charges on neighboring sites decrease the effective charge at the surface of a charged nanoparticle (NP). However, the situation is more complex close to a dielectric discontinuity, since charged sites are interacting not only with their neighbors but also with their own image charges and the image charges of all neighbors. Titrating si...

The build-up of intrinsic Bjerrum and ionic defects at ice-vapor interfaces electrically charges ice surfaces and thus gives rise to many phenomena including thermoelectricity, ferroelectric ice films, sparks from objects in blizzards, electromagnetic emissions accompanying cracking in avalanches, glaciers, and sea ice, and charge transfer during ice-ice collisions in thunderstorms. Fletcher’s ...

Intestinal fatty acid binding protein (IFABP) is thought to participate in the intracellular transport of fatty acids (FAs). Fatty acid transfer from IFABP to phospholipid membranes is proposed to occur during protein-membrane collisional interactions. In this study, we analyzed the participation of electrostatic and hydrophobic interactions in the collisional mechanism of FA transfer from IFAB...

A model is proposed for the zeta-potential versus pH curve of Covellite (CuS). he classical Gouy-Chapman-Stern treatment of the adsorption of protons is applied to a model surface derived from the crystallographic data. he surface charges are obtained by an original adaptation of the concepts from the MUSIC model to a sulphide, i.e. the analysis of the chemical bonding in Pauling’s electrostati...