Related papers: Ion pairing in model electrolytes: A study via thr…
The collisional coupling of relativistic electrons and non-relativistic ions in hot plasmas has been analysed. It is found that relativistic effects produce a new feature: while the condition T_e<3T_i guarantees a stable collisional…
One of the assumptions leading to the Gross-Pitaevskii Equation (GPE) is that the interaction between atom pairs can be written effectively as a \delta -function so that the interaction range of the particles is assumed to vanish. A simple…
We use an independent electron model with semi-classical approximation to electron dynamics to investigate differential cross sections for electron emission in fast collisions of protons with ammonia molecules. An effective potential model…
This work presents a polyelectrolyte (PE) model based on a freely jointed chain (FJC) in which the beads are ionizable and the bonds are rigid. Electrostatic interactions considered are of the short range type up to next-nearest neighbours…
Complexation in symmetric solutions of oppositely charged polyelectrolytes is studied theoretically. We include polyion crosslinking due to formation of thermoreversible ionic pairs. The electrostatic free energy is calculated within the…
We develop analytic approximations of thermodynamic functions of fully ionized nonideal electron-ion plasma mixtures. In the regime of strong Coulomb coupling, we use our previously developed analytic approximations for the free energy of…
Most treatments of electron-electron correlations in dense plasmas either ignore them entirely (random phase approximation) or neglect the role of ions (jellium approximation). In this work, we go beyond both these approximations to derive…
Recent experimental results by the Surface Force Apparatus (SFA) have identified a dramatic deviation from previously established theories of simple electrolytes. This deviation, referred to as anomalous underscreening, suggests that the…
Contamination of water by heavy metal ions represents a significant environmental concern. Among various remediation methods, chelation has proven to be an effective technique in water treatment processes. This study investigates the…
Using liquid integral equation theory, we calculate the pair correlations of particles that interact via a smooth repulsive pair potential in d = 4 spatial dimensions. We discuss the performance of different closures for the…
Theoretical expressions for ionization cross sections by electron impact based on the binary encounter Bethe (BEB) model, valid from ionization threshold up to relativistic energies, are proposed. The new modified BEB (MBEB) and its…
Water-in-salt electrolytes (WiSEs) are a class of super-concentrated electrolytes that have shown much promise in replacing organic electrolytes in lithium-ion batteries. At the extremely high salt concentrations of WiSEs, ionic association…
The validity of a delta-function approximation for the electromagnetic interaction of relativistic heavy ions is investigated. The production of e+e- pairs, with electron capture, is used as a test of the approximation.
The ion-electron coupling properties for a ion impurity in an electron gas and for a two component plasma are carried out on the basis of a regularized electron-ion potential removing the short-range Coulomb divergence. This work is largely…
Polymer electrolytes (PEs) are promising candidates for use in next-generation high-voltage batteries, as they possess advantageous elastic and electrochemical properties. However, PEs still suffer from low ionic conductivity and need to be…
Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte…
Ionic polymer-metal composites consist in a thin film of electro-active polymers (Nafion R for example) sandwiched between two metallic electrodes. They can be used as sensors or actuators. The polymer is saturated with water, which causes…
We have developed a molecular mean-field theory -- fourth-order Poisson-Nernst-Planck-Bikerman theory -- for modeling ionic and water flows in biological ion channels by treating ions and water molecules of any volume and shape with…
We introduce an ultrasoft core model of interpenetrating polycations and polyanions with continuous Gaussian charge distributions, to investigate polyelectrolyte aggregation in dilute and semi-dilute, salt-free solutions. The model is…
Orbital entropies, pair entropies, and mutual information have become popular tools for analysis of strongly correlated wave functions. They can quantitatively measure how strongly an orbital (e.g. from the DMRG active space) participates…