Related papers: Response Theory for Static and Dynamic Solvation o…
Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for…
Non-local electrostatic interactions associated with the finite solvent size and ion polarizability are investigated within the mean-field linear response theory. To this end, we introduce a field theoretic model of a polar liquid composed…
Based on the thermodynamic perturbation theory (TPT) and the Random phase approximation (RPA), we present a statistical theory of solutions of electrically neutral soft molecules, every of which is modelled as a set of sites that interact…
Recent developments in molecular theories and simulation of ions and polar molecules in water are reviewed. The hydration of imidazole and imidazolium solutes is used to exemplify the theoretical issues. The treatment of long-ranged…
We study the variation of the dielectric response of ionic aqueous solutions as function of their ionic strength. The effect of salt on the dielectric constant appears through the coupling between ions and dipolar water molecules. On a…
We develop a linear response theory of solvation of ionic and dipolar solutes in anisotropic, axially symmetric polar solvents. The theory is applied to solvation in polar nematic liquid crystals. The formal theory constructs the solvation…
We study the classic problem of ion solvation within the continuum theory of Dipolar-Poisson models. In this approach an ion is treated as a point charge within a sea of point dipoles. Both the standard Dipolar-Poisson model as well as the…
One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
The structure of polar liquids and electrolytic solutions, such as water and aqueous electrolytes, at interfaces underlies numerous phenomena in physics, chemistry, biology, and engineering. In this work, we develop a continuum theory that…
The determination of the solvation free energy of ions and molecules holds profound importance across a spectrum of applications spanning chemistry, biology, energy storage, and the environment. Molecular dynamics simulations are a powerful…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
The surface of a polar liquid presents a special environment for the solvation and organization of charged solutes, which differ from bulk behaviors in important ways. These differences have motivated many attempts to understand…
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…
A dielectric model of electrostatic solvation is applied to describe potentials of mean force in water along reaction paths for: a) formation of a sodium chloride ion pair; b) the symmetric SN2 exchange of chloride in methylchloride; and c)…
This work is concerned with a simple model for a polar fluid, a Gaussian field model based on the excess density and on the polarization. It is a convenient framework to implement the dielectric properties of correlated liquids that stem…
Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into…
The most common mathematical models for electrolyte flows are based on the dilute solution assumption, leading to a coupled system of the Nernst--Planck--Poisson drift-diffusion equations for ion transport and the Stokes resp.…
A variational theory is developed to study electrolyte solutions, composed of interacting point-like ions in a solvent, in the presence of dielectric discontinuities and charges at the boundaries. Three important and non-linear…
Within a dipolar Poisson-Boltzmann theory including electrostatic correlations, we consider the effect of explicit solvent structure on solvent and ion partition confined to charged nanopores. We develop a relaxation scheme for the solution…