Related papers: Sodium Chloride, NaCl/{\epsilon} : New Force Field
We present a theory to compute the force due to light upon a particle on a dielectric plane by the Coupled Dipole Method (CDM). We show that, with this procedure, two equivalent ways of analysis are possible, both based on Maxwell's stress…
We present a theory which allows us to calculate the interaction potential between charge-regulated metal nanoparticles inside an acid-electrolyte solution. The approach is based on the recently introduced model of charge regulation which…
We present a critical comparison of the dielectric properties of three models of water - TIP4P/2005, TIP4P/2005f and TTM3F. Dipole spatial correlation is measured using the distance dependent Kirkwood function along with one dimensional and…
Recent experiments and a series of subsequent theoretical studies suggest the occurrence of universal underscreening in highly concentrated electrolyte solutions. We performed a set of systematic Atomic Force Spectroscopy measurements for…
A theory is presented which allows us to accurately calculate the surface tensions and the surface potentials of electrolyte solutions. Both the ionic hydration and the polarizability are taken into account. We find a good correlation…
We present a mechanism for the stabilization of colloids in liquid mixtures without use of surfactants or polymers. When a suitable salt is added to a solvent mixture, the coupling of the colloid's surface chemistry and the preferential…
We exploit a precipitation-redispersion mechanism for complexation of short chain polyelectrolytes with cerium oxide nanoparticles to extend their stability ranges. As synthesized, cerium oxide sols at pH 1.4 consist of monodisperse…
It will be shown that for a solution of salt dissolved in water in contact with a metallic wall, the concentration of salt ions (both positive and negative) within a few Angstroms of the wall can be large enough to exceed the solubility…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
Although a great number of computational models of water are available today, the majority of current biological simulations are done with simple models, such as TIP3P and SPC, developed almost thirty years ago and only slightly modified…
In this tutorial we discuss the chemical potential of ions in water (i.e., in a salt solution, in an electrolyte phase) and inside (charged) nanoporous materials such as porous membranes. In water treatment, such membranes are often used to…
This study investigates the interfacial tension, fluid mobility, and crystallization behavior of various saline and additive-modified solutions in a microfluidic chip environment, simulating pore-scale processes during CO2 injection. The…
Supercooled liquids are characterized by relaxation times that increase dramatically by cooling or compression. Many liquids have been shown to obey power-law density scaling, according to which the relaxation time is a function of density…
The aggregation of binary colloids of same size and balanced charges is studied by Brownian dynamics simulations for dilute suspensions. It is shown that, under appropriate conditions, the formation of colloidal crystals is dominated by…
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…
We investigated the free corrosion potential at an interface between an Al electrode and an aqueous NaCl solution (NaCl(aq)) under acidic conditions via density functional theory combined with the effective screening medium and reference…
The model of dipole fluid for the ionic liquids similar to the molten NaCl is proposed. The estimates for the critical parameters are obtained with the help of the van der Waals equation of state. The influence of the rotation on the…
Ionic liquids (ILs) constitute one of the most active fields of research nowadays. Many organic and inorganic molecules can be converted into ions via relatively simple procedures. These ions can be combined into ILs. Amino acid based ILs…
Counterion distribution around an isolated flexible polyelectrolyte in the presence of a divalent salt is evaluated using the adsorption model [M. Muthukumar, J. Chem. Phys. {\bf 120}, 9343 (2004)] that considers Bjerrum length, salt…
The conductivity of concentrated salt solutions has posed a real puzzle for theories of electrolytes. Despite a quantitative understanding of dilute solutions, an analytical theory for concentrated ones remains a challenge for almost a…