Related papers: Generalizations of the Fuoss Approximation for Ion…
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…
Polymer electrolytes typically exhibit diminished ionic conductivity due to the presence of correlation effects between the cations and anions. Microscopically, transient ionic aggregates, e.g. {\it ion-pairs}, {\it ion-triplets} or higher…
There are several approximations to the exchange-correlation functional in density-functional theory that accurately predict total energy-related properties of many-electron systems, such as binding energies, bond lengths, and crystal…
We present a new approach to derive the connectivity properties of pairwise interacting n-body systems in thermal equilibrium. We formulate an integral equation that relates the pair connectedness to the distribution of nearest neighbors.…
The extent of ion pairing in solution is an important phenomenon to rationalise transport and thermodynamic properties of electrolytes. A fundamental measure of this pairing is the potential of mean force (PMF) between solvated ions. The…
Structural and thermodynamic properties of ionic fluids are related to those of a simpler ``mimic'' system with short ranged intermolecular interactions in a spatially varying effective field by use of Local Molecular Field (LMF) theory,…
Thermochemistry of gas-phase ion-water clusters together with estimates of the hydration free energy of the clusters and the water ligands are used to calculate the hydration free energy of the ion. Often the hydration calculations use a…
The Poisson-Boltzmann mean-field description of ionic solutions has been successfully used in predicting charge distributions and interactions between charged macromolecules. While the electrostatic model of charged fluids, on which the…
We introduce an approximation for the pair distribution function of the inhomogeneous hard sphere fluid. Our approximation makes use of our recently published averaged pair distribution function at contact which has been shown to accurately…
Various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations exist. Particularly rich information can be obtained from measuring the properties of electrons emitted in the course of the…
We investigate the effect of excluded volume interactions on the electrolyte distribution around a charged macroion. First, we introduce a criterion for determining when hard-core effects should be taken into account beyond standard mean…
Two basic correlation functions are calculated for a model of $N$ harmonically interacting identical particles in a parabolic potential well. The density and the pair correlation function of the model are investigated for the boson case.…
We introduce a conditional pair distribution function (CPDF) which characterizes the probability density of finding an object (e.g., a particle in a fluid) to certain distance of other, with each of these two having a nearest neighbor to a…
We present a new approximation to ionic conductivity well suited to dynamical atomic-scale simulations, based on the Nernst-Einstein equation. In our approximation, ionic aggregates constitute the elementary charge carriers, and are…
An ion in a radiofrequency (rf) trap sympathetically cooled by a simultaneously trapped neutral buffer gas exhibits deviations from thermal statistics caused by collision-induced coupling of the rf field to the ion motion. For a uniform…
We use a previously introduced mapping between the continuum percolation model and the Potts fluid (a system of interacting s-states spins which are free to move in the continuum) to derive the low density expansion of the pair…
We construct analytic formulas that represent the coupling-constant-averaged pair distribution function $\gxcav(r_s,\zeta, k_Fu)$ of a uniform electron gas with density parameter $r_s =(9\pi/4)^{1/3}/k_F$ and relative spin polarization…
This paper presents a new derivation of the Generalized Poisson distribution. This distribution provides a good fit to the evolved, counts-in-cells distribution measured in numerical simulations of hierarchical clustering from Poisson…
The article presents a comprehensive study of counterion dynamics around a generic linear polyelectrolyte (PE) chain with the help of coarse-grained computer simulations. The ion-chain coupling is discussed in the form of binding time,…
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic pair distributions, the structure…