Related papers: Entropy of a restricted primitive model electrolyt…
The paper extends the analysis of the entropies of the Poisson distribution with parameter $\lambda$. It demonstrates that the Tsallis and Sharma-Mittal entropies exhibit monotonic behavior with respect to $\lambda$, whereas two generalized…
The problem of successfully simulating ionic fluids at low temperature and low density states is well known in the simulation literature: using conventional methods, the system is not able to equilibrate rapidly due to the presence of…
This work presents a finite element method for a modified Poisson-Nernst-Planck/Navier-Stokes (PNP/NS) model under the mechanical equilibrium, developed for compressible electrolytes. Another key contribution of this work is the reduction…
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…
Asymmetric valences in a binary electrolyte can significantly affect the performance of systems such as reverse electrodialysis cells, batteries, and supercapacitors. To generate a theoretical understanding of this effect, we consider a…
Entropy production in the compression stage of heavy ion collisions is discussed within three distinct macroscopic models (i.e. generalized RHTA, geometrical overlap model and three-fluid hydrodynamics). We find that within these models…
We demonstrate and characterize a first-principles approach to modeling the mass action dynamics of metabolism. Starting from a basic definition of entropy expressed as a multinomial probability density using Boltzmann probabilities with…
We study theoretically the osmotic pressure of a suspension of charged objects (e.g., colloids, polyelectrolytes, clay platelets, etc.) dialyzed against an electrolyte solution using the cell model and linear Poisson-Boltzmann (PB) theory.…
Thermodynamic quantities of Coulomb plasmas consisting of point-like ions immersed in a compressible, polarizable electron background are calculated for ion charges Z=1 to 26 and for a wide domain of plasma parameters ranging from the…
This paper considers the entropy of the sum of (possibly dependent and non-identically distributed) Bernoulli random variables. Upper bounds on the error that follows from an approximation of this entropy by the entropy of a Poisson random…
Understanding how electrolyte-filled porous electrodes respond to an applied potential is important to many electrochemical technologies. Here, we consider a model supercapacitor of two blocking cylindrical pores on either side of a…
An ab initio approach formulated under an entropy-inspired repartitioning of the electronic Hamiltonian is presented. This ansatz produces orbital eigenvalues each shifted by entropic contributions expressed as subsets of scaled pair…
Debye-Huckel (DH) theory is extended to treat two-component size- and charge-asymmetric primitive models, focussing primarily on the 1:1 additive hard-sphere electrolyte with, say, negative ion diameters, a--, larger than the positive ion…
The 1:1 equisized hard-sphere electrolyte or restricted primitive model has been simulated via grand-canonical fine-discretization Monte Carlo. Newly devised unbiased finite-size extrapolation methods using temperature-density, (T, rho),…
The probabilistic interpretation of the standard Regge-Gribov model with triple pomeron interactions is discussed. It is stated that introduction of probabilities within this model is not unique and depends on what is meant under the…
The primitive model describes ions by point charges with an additional hard-core interaction. In classical density-functional theory the mean-field electrostatic contribution can be obtained from the first order of a functional perturbation…
Classical theory of the electric double layer is based on the fundamental assumption of a dilute solution of point ions. There are a number of situations such as high applied voltages, high concentration of electrolytes, systems with…
A Poisson-Boltzmann approach is used to determine the double-layer integral and differential capacitances in a finite-length situation for an electrolytic cell. By means of simple analytical calculations, it is shown how these quantities…
The predictive electrolyte model COSMO-RS-ES is refined to improve the description of systems at 25{\deg}C in which strong ion pairing is expected due to a low static permittivity of the liquid phase. Furthermore, the short-range ion energy…
The standard model for diffuse charge phenomena in colloid science, electrokinetics and biology is the Poisson-Boltzmann mean-field theory, which breaks down for multivalent ions and large surface charge densities due to electrostatic…