Related papers: Cavity-water interface is polar
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…
We develop a quantitative model of ionization processes in biological tissues under Ultra High Dose Rate (UHDR) radiation. The underlying conjecture is that of electron-hole liquid (EHL) forming in water based substances of biological…
We use molecular simulations to demonstrate the connection between transverse water-water correlations and wetting phenomena for a range of hydrophobic to hydrophilic solid surfaces.Near superhydrophobic surfaces, the correlations are long…
The development of advanced electrochemical devices for energy conversion and storage requires fine tuning of electrode reactions, which can be accomplished by altering the electrode/solution interface structure. Particularly, in case of an…
Using molecular dynamics simulations with recently developed importance sampling methods, we show that the differential capacitance of a model ionic liquid based double-layer capacitor exhibits an anomalous dependence on the applied…
We analyze the properties of naturally formed nano-bubbles in Lennard-Jones molecular dynamics simulations of liquid-to-vapor nucleation in the boiling and the cavitation regimes. The large computational volumes provide a realistic…
If the bulk viscosity of QCD matter is large, the effective pressure of the hot and dense matter created in ultrarelativistic heavy ion collisions can become negative, leading to instabilities in the evolution of the plasma. In the context…
Inspired by the recent experimental observation of strongly coupled polaritons in a Moir\'e heterobilayer, we study a model of dipole-interacting excitons localized on sites of a lattice and coupled to planar cavity photons. We calculate…
Globular proteins as well as recently synthesized colloids engineered with differently charged surface regions have in common a reduced bonding valence and a complex interaction pattern dominated by like-charge attraction and…
Molecular dynamic simulations were employed to study a water-like model confined between hydrophobic and hydrophilic plates. The phase behavior of this system is obtained for different distances between the plates and particle-plate…
A model for ionic solutions with an attractive short-range pair interaction between the ions is presented. The short-range interaction is accounted for by adding a quadratic non-local term to the Poisson-Boltzmann free energy. The model is…
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…
Optically generated electron-hole pairs can probe strongly correlated electronic matter, or, by forming exciton-polaritons within an optical cavity, give rise to photonic nonlinearities. The present paper theoretically studies the…
We investigate the possibility that electrically neutral porous spheres electrophorese in electrolyte solutions with asymmetric affinity of ions to spheres on the basis of electrohydrodynamics and the Poisson-Boltzmann and…
Despite the ubiquity of aqueous electrolytes, the effect of salt on water organization remains controversial. We introduce a nonlocal and nonlinear field theory for the nanoscale polarization of ions and water and derive the electrolyte…
We present a density functional study of Lennard-Jones liquids in contact with a nano-corrugated wall. The corresponding substrate potential is taken to exhibit a repulsive hard core and a van der Waals attraction. The corrugation is…
In this paper, we study electrostatic properties between two similar or oppositely charged surfaces immersed in an electrolyte solution by using mean-field approach accounting for solvent polarization and non-uniform size effect. Applying a…
In this paper we study the electrostatic properties of `Janus' spheres with unequal charge densities on both hemispheres. We introduce a method to compare primitive-model Monte Carlo simulations of the ionic double layer with predictions of…
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…
In this work we theoretically study the differential capacitance of an aqueous electrolyte in contact with a planar electrode, using classical Density Functional Theory, and show how this measurable quantity can be used as a probe to better…