Related papers: Poisson-Fermi Model of Single Ion Activities
We report a computational study of the structural and energetic properties of water clustersand singly-charged water cluster anions containing from 20 to 573 water molecules. We have used both a classical and a quantum description of the…
The Single-Particle Model (SPM) of Li ion cell \cite{Santhanagopalan06, Guo2011} is a computationally efficient and fairly accurate model for simulating Li ion cell cycling behavior at weak to moderate currents. The model depends on a large…
Chemical thermodynamic models of solvent and solute activities predict the equilibrium behaviour of aqueous solutions. How-ever, these models are semi-empirical. They represent micro-scale ion and solvent behaviours that control the…
Structure and thermodynamics in restricted primitive model electrolytes are examined using three recently developed versions of a linear form of the modified Poisson-Boltzmann equation. Analytical expressions for the osmotic coefficient and…
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…
The calculation of the solvation properties of a single water molecule in liquid water is carried out in two ways. In the first, the water molecule is placed in a cavity and the solvent is treated as a dielectric continuum. This model is…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
We investigate here ground state properties of atoms, in which substitute fermions -- electrons by bosons, e.g. $\pi $ - meson. We perform some calculations in the frame of modified Hartree-Fock (HF) equation. The modification takes into…
We present a continuum theory of electrolytes composed of a waterlike solvent and univalent ions. First, we start with a density functional $\cal F$ for the coarse-grained solvent, cation, and anion densities, including the Debye-H\"uckel…
A qualitative model is proposed for a pair of atoms: oxygen and hydrogen in a single-mode optical cavity, bound by one valence electron and immersed in a thermal bath. The interaction of an electron with the cavity field depends on the…
Ionic microgels are soft colloidal particles, composed of crosslinked polymer networks, that ionize and swell when dispersed in a good solvent. Swelling of these permeable, compressible particles involves a balance of electrostatic,…
The classical Poisson-Boltzmann (PB) theory of electrolytes assumes a dilute solution of point charges with mean-field electrostatic forces. Even for very dilute solutions, however, it predicts absurdly large ion concentrations (exceeding…
Within the quasichemical approach, the hydration free energy of an ion is decomposed into a chemical term accounting for ion specific ion-water interactions within the coordination sphere and nonspecific contributions accounting for packing…
We study the geometric particle-in-cell methods for an electrostatic hybrid plasma model. In this model, ions are described by the fully kinetic equations, electron density is determined by the Boltzmann relation, and space-charge effects…
By implementing the nonlinear Poisson-Boltzmann theory in a cell model, we theoretically investigate the influence of polyelectrolye gel permeability on ion densities and pH deviations inside the cavities of ionic microcapsules. Our…
This paper proposes a model of interactions between two point processes, ruled by a reproduction function h, which is considered as the intensity of a Poisson process. In particular, we focus on the context of neurosciences to detect…
The absolute-scale electronic energetics of liquid water and aqueous solutions, both in the bulk and at associated interfaces, are the central determiners of water-based chemistry. However, such information is generally experimentally…
Calculations of the relaxation energy, contact pair-correlation function, and annihilating-pair momentum density for a single positron immersed in a homogeneous electron gas are presented. We achieve an accurate description of the…
We study the ionic equilibria and interactions of neutral semi-permeable spherical shells immersed in electrolyte solutions, including polyions. Although the shells are uncharged, only one type of ions of the electrolyte can permeate them,…
A microscopic formulation of the interacting boson-fermion model for odd-$A$ nuclei is made using the nuclear energy density functional framework. Strength parameters for the bosonic Hamiltonian and boson-fermion interactions are shown to…