相关论文: Effect of variable relative permittivity on the th…

Osmotic coefficients, individual and mean activity coefficients of primitive model electrolyte solutions are computed at different molar concentrations using the symmetric Poisson-Boltzmann and modified Poisson-Boltzmann theories. The…

An approximate analytical solution to the fluctuation potential problem in the modified Poisson-Boltzmann theory of electrolyte solutions in the restricted primitive model is presented. The solution is valid for all inter-ionic distances,…

The osmotic coefficient of solutions of rod-like polyelectrolytes is considered by comparing current theoretical treatments and simulations to recent experimental data. The discussion is restricted to the case of monovalent counterions and…

Three analytic results are proposed for a linear form of the modified Poisson-Boltzmann equation in the theory of bulk electrolytes. Comparison is also made with the mean spherical approximation results. The linear theories predict a…

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…

The excess entropy of restricted primitive model electrolytes is calculated using a potential based approach through the symmetric Poisson-Boltzmann and the modified Poisson-Boltzmann theories. The theories are utilized in conjunction with…

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…

We present an exact field-theoretic formulation for a fluctuating, generally asymmetric, salt density in the presence of a charged plate. The non-linear Poisson-Boltzmann equation is obtained as the saddle-point of our field theory action.…

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…

The combinatorial explosion of empirical parameters in tens of thousands presents a tremendous challenge for extended Debye-H\"uckel models to calculate activity coefficients of aqueous mixtures of most important salts in chemistry. The…

The dependence of the actual/effective ionic concentration on the nominal salt concentration is experimentally investigated for aqueous solutions of NaCl and KCl. The actual ionic bulk density is determined by means of the impedance…

A robust, simple and fast procedure for the calculation of uncertainties in relative static dielectric permittivity ($\varepsilon_s$) computed via molecular dynamics (MD) is proposed. It arises as a direct application of well founded…

Theoretical models for the liquid-vapor and metal-nonmetal transitions of alkali fluids are investigated. Mean-field models are considered first but shown to be inadequate. An alternate approach is then studied in which each statistical…

Multiparticle collision dynamics (MPC), a particle-based mesoscale simulation technique for com- plex fluid, is widely employed in non-equilibrium simulations of soft matter systems. To maintain a defined thermodynamic state, thermalization…

In the framework of a multiscale modeling approach, we present a systematic study of a bipolar rectifying nanopore using a continuum and a particle simulation method. The common ground in the two methods is the application of the…

Grand canonical Monte Carlo simulation results are reported for an electric double layer modelled by a planar charged hard wall, anisotropic shape cations, and spherical anions at different electrolyte concentrations and asymmetric…

The previously proposed approach for the microscopic description of the critical behavior of Morse liquids based on the cell fluid model is applied to the case where the parameters of the Morse interaction potential correspond to alkali…

We investigated isolated sodium/chloride aqueous droplets at the microscopic level, which comprise from about 5k to 1M water molecules and whose salt concentrations are 0.2$m$ (brackish water) and 0.6$m$ (sea water), by means of molecular…

We present a nonlocal electrostatic formulation of nonuniform ions and water molecules with interstitial voids that uses a Fermi-like distribution to account for steric and correlation effects in electrolyte solutions. The formulation is…

A new modified Poisson-Boltzmann equation accounting for the finite size of the ions valid for realistic salt-free concentrated suspensions has been derived, extending the formalism developed for pure salt-free suspensions [Roa et al.,…