Related papers: Importance of Varying Permittivity on the Conducti…
We investigate the thermodynamic properties of a polyelectrolyte solution in a presence of {\it multivalent} salts. The polyions are modeled as rigid cylinders with the charge distributed uniformly along the major axis. The solution,…
We introduce a field-theoretic electrolyte model composed of structured solvent molecules and salt ions coupled by electrostatic and hard-core interactions. Within this explicit solvent theory, we characterize the salt-driven dielectric…
The diffusivity of water in aqueous cesium iodide solutions is larger than that in neat liquid water, and vice versa for sodium chloride solutions. Such peculiar ion-specific behavior, called anomalous diffusion, is not reproduced in…
In this paper, we present a molecular theory analysis of ions and potential distribution, degree of ionization of polyelectrolyte (PE) brushes, velocity profile, volumetric flow rate, ionic selectivity, ionic conduction and advection by…
First-principles calculations were used to compute the dielectric permittivities of hypothetical [La,Sc]2O3 solid solutions in the cubic (bixbyite) and hexagonal La2O3 phases. Dielectric enhancement is predicted at small Sc concentrations…
We present results of molecular dynamics simulations of strong, flexible polyelectrolyte chains in solution with added salt. The effect of added salt on the polyelectrolyte chain structure is fully treated for the first time as a function…
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…
Within the Poisson-Boltzmann (PB) approach electrolytes in contact with planar, spherical, and cylindrical electrodes are analyzed systematically. The dependences of their capacitance $C$ on the surface charge density $\sigma$ and the ionic…
The low-frequency limit of the electrical conductivity (d.c. conductivity) of differently flexible polyions in aqueous solutions has been measured over an extended polyion concentration range, covering both the dilute and semidilute…
Battery short-term electrical impedance behavior varies between linear, linear time-varying, or nonlinear at different operating conditions. Data-based electrical impedance modeling techniques often model the battery as a linear…
The dielectric permittivity of liquid water is a fundamental property that underlies its distinctive behaviors in numerious physical, biological, and chemical processes. Within a machine learning framework, we present a unified approach to…
Determining of the solute mass amount in seawater using in situ measurements in seas and oceans remains now an unresolved problem. To solve it, it is necessary to develop both new methods and instruments for measurements. This article…
The collapse of flexible polyelectrolytes in a solution of multivalent counterions is studied by means of a two state model. The states correspond to rod-like and spherically collapsed conformations respectively. We focus on the very dilute…
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…
We present the results from an extensive atomistic molecular dynamics simulation study of poly(ethylene oxide) (PEO) doped with various amounts of lithium-bis(trifluoromethane)sulfonimide (LiTFSI) salt under the influence of external…
The distribution of electric current on an electrode surface in electrolyte varies with time due to charge accumulation at a capacitive interface, as well as due to electrode kinetics and concentration polarization in the medium. Initially,…
Salt water is ubiquitous, playing crucial roles in geological and physiological processes. Despite centuries of investigations, whether or not water's structure is drastically changed by dissolved ions is still debated. Based on density…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
We study the electrokinetics of a single polyelectrolyte chain in salt solution using hydrodynamic simulations. The salt-dependent chain mobility compares well with experimental DNA data. The mobility of condensed counterions exhibits a…
In aqueous solutions, dissolved ions interact strongly with the surrounding water, thereby modifying the solution properties in an ion-specific manner. These ion-hydration interactions can be accounted for theoretically on a mean-field…