Related papers: Polar Liquids at Charged Interfaces: A Dipolar She…
Manipulation of the charge of the dielectric interface between two bulk liquids not only enables the adjustment of the interfacial tension but also controls the storage capacity of ions in the ionic double layers adjacent to each side of…
Transport coefficients and dielectric relaxation in liquids are often treated as distinct manifestations of molecular dynamics. We show that, in polar liquids, orientational dipolar fluctuations generate a substantial contribution to the…
The electrostatic interaction between two non-identical, moderately charged colloids situated in close proximity of each other at a fluid interface is studied. By resorting to a well-justified model system, this problem is analytically…
A model of polar fluid is studied theoretically. The interaction potential, in addition to dipole-dipole term, possesses a dispersion contribution of the van der Waals-London form. It is found that when the dispersion force is comparable to…
Chemistry occurring at or near the surfaces of aqueous droplets and thin films in the atmosphere influences air quality and climate. Molecular dynamics simulations are becoming increasingly useful for gaining atomic-scale insight into the…
Water/solid interfaces are relevant to a broad range of physicochemical phenomena and technological processes such as corrosion, lubrication, heterogeneous catalysis and electrochemistry. Although many fields have contributed to rapid…
We study the thermodynamic behavior of nonpolar liquid mixtures in the vicinity of curved charged objects, such as electrodes or charged colloids. For small enough charge on the object, or equivalently, small potential, the…
The closed integral equations for the interfacial tension as a function of external polarization at the liquid metal - ionic melt interface are derived. The version of Popel'-Pavlov isotherm is applied to the analysis of electrocapillary…
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…
Ionic liquid crystals (ILCs) are anisotropic mesogenic molecules which additionally carry charges. This combination gives rise to a complex interplay of the underlying (anisotropic) contributions to the pair interactions. It promises…
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…
We present results from extensive molecular dynamics simulations of collapse transitions of hydrophobic polymers in explicit water focused on understanding effects of lengthscale of the hydrophobic surface and of attractive interactions on…
In this paper we formulate a nonlocal density functional theory of inhomogeneous water. We model a water molecule as a couple of oppositely charged sites. The negatively charged sites interact with each other through the Lennard-Jones…
Nonlinear electrokinetic phenomena, where electrically driven fluid flows depend nonlinearly on the applied voltage, are commonly encountered in aqueous suspensions of colloidal particles. A prime example is the induced-charge…
The electrolyte (comprising of solute ions and solvents) flow-through the porous media is frequently encountered in nature or in many engineering applications, such as the electrochemical systems, manufacturing of composites, oil…
In this letter, we analyze the dipole-dipole correlations obtained from the molecular dynamics simulations for strongly- and weakly-polar model liquids. As a result, we found that cross-correlations contribution to the systems total dipole…
Capillary interactions have emerged as a tool for the directed assembly of particles adsorbed at fluid-fluid interfaces, and play a role in controlling the mechanical properties of emulsions and foams. In this paper, following Davies et al.…
The statistical-mechanical study of the equilibrium properties of fluids, starting from the knowledge of the interparticle interaction potential, is essential to understand the role that microscopic interaction between individual particles…
At model water--vapor and water--solid interfaces, molecular ordering leads to charge oscillations and, thereby, to a spatially varying electrostatic potential. Atomistic simulations indicate that such ordering leads to an electric…
We discuss some interesting physical features stemming from our previous analytical study of a simple model of a fluid with dipolar-like interactions of very short range in addition to the usual isotropic Baxter potential for adhesive…