Related papers: Ion-Specific Hydration Effects: Extending the Pois…
We present a 2D lattice model of water to study the effects of ion hydration on the properties of water. We map the water molecules as lattice particles consisting of a single Oxygen at the center of a site and two Hydrogen atoms on each…
We calculate the ion and composition distributions around colloid particles in an aqueous mixture, accounting for preferential adsorption, electrostatic interaction, selective solvation among ions and polar molecules, and…
The hydration free energies of ions exhibit an approximately quadratic dependence on the ionic charge, as predicted by the Born model. We analyze this behavior using second-order perturbation theory. This provides effective methods to…
We study the surface tension of ionic solutions at air/water and oil/water interfaces. By using field-theoretical methods and including a finite proximal surface-region with ionic-specific interactions. The free energy is expanded to…
We present a hydrodynamic theory describing pair diffusion in systems with periodic boundary conditions, thereby generalizing earlier work on self-diffusion [D\"unweg and Kremer, J. Chem. Phys. 1993, 99, 6983-6997; Yeh and Hummer, J. Phys.…
We briefly review the effects of selective solvation of ions in aqueous mixtures, where the ion densities and the composition fluctuations are strongly coupled. We then examine the surface tension \gamma of a liquid-liquid interface in the…
Some aspects of direct ion transfer across the water/1,2-dichloroethane are analyzed using a very simple model based on thermodynamic considerations. It was concluded that ion solvation by water molecules may occur in some particular cases…
We present an extension to the Poisson-Boltzmann model where the dipolar features of solvent molecules are taken explicitly into account. The formulation is derived at mean-field level and can be extended to any order in a systematic…
We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In…
The experimentally observed swelling and collapse response of weakly charged polymers to the addition of specific salts displays quite convoluted behavior that is not easy to categorize. Here we use a minimalistic implicit solvent /…
We present a derivation of generalized Poisson-Boltzmann equations starting {from} classical theories of binary fluid mixtures, employing an approach based on the Legendre transform as recently applied to the case of local descriptions of…
The Poisson-Boltzmann (PB) theory is one of the most important theoretical models describing charged systems continuously. However, it suffers from neglecting ion correlations, which hinders its applicability to more general charged systems…
We investigate the modification of gas phase ion polarizabilities upon solvation in polar solvents and ionic liquids. To this aim, we develop a classical electrostatic theory of charged liquids composed of solvent molecules modeled as…
We derive a relationship for the electric field dependent ionic conductivity in terms of fluctuations of time integrated microscopic variables. We demonstrate this formalism with molecular dynamics simulations of solutions of differing…
Inhomogeneity of ion correlation widely exists in many physicochemical, soft matter, and biological systems. Here, we apply the modified Gaussian renormalized fluctuation theory to study the classic example of the vapor-liquid interface of…
Poisson-Boltzmann theory is the cornerstone for soft matter electrostatics. We provide novel exact analytical solutions to this non-linear mean-field approach, for the diffuse layer of ions in the vicinity of a planar or a cylindrical…
The surface or contact potential at the water liquid-vapor interface is discussed in relation to determinations of absolute ion hydration free energies and distributions of ions near the interface. It is shown that, rather than the surface…
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…
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…
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,…