相关论文: Scaling Perspectives of Underscreening in Concentr…
We present a novel microfield approach for studying the dependence of the orientational polarization of the water in aqueous electrolyte solutions upon the salt concentration and temperature. The model takes into account the orientation of…
We examine the three-dimensional clustering of C IV absorption-line systems, using an extensive catalog of QSO heavy-element absorbers drawn from the literature. We measure clustering by a volume-weighted integral of the correlation…
A new quantitative theory for polyelectrolytes in salt free dilute solutions is developed. Depending on the electrostatic interaction strength, polyelectrolytes in solutions can undergo strong stretching (with polyelectrolyte dimension…
Experiments using the Surface Force Apparatus (SFA) have found anomalously long-ranged interactions between charged surfaces in concentrated salt solutions. Ion clustering have been suggested as a possible origin of this behaviour. In this…
We examine the interactions between polyelectrolytes (PEs) and uncharged substrates at conditions corresponding to a dielectric discontinuity between the aqueous solution and the substrate. To this end, we vary the relevant system…
We develop a first-principles computational method for investigating the dielectric screening in extended systems using the self-consistent Sternheimer equation and localized non-orthogonal basis sets. Our approach does not require the…
Cross-section data unavailability for non-water materials in track structure simulation software necessitates nanodosimetric quantity transformation from water to other materials. Cluster dose calculation transformation initially employed…
Through molecular dynamics simulations considering thermal vibration of surface atoms, ionic behaviors in concentrated NaCl solutions confined between discretely charged silicon surfaces have been investigated. The electric double layer…
We present a generalized theory for studying static monomer density-density correlation function (structure factor) in concentrated solutions and melts of dipolar as well as ionic polymers. The theory captures effects of electrostatic…
Constant temperature molecular dynamics simulations were used to study solutions of flexible polyelectrolyte chains at nonzero concentrations with explicit counterions and unscreened coulombic interactions. Counterion condensation, measured…
We use molecular simulations of an ionic liquid in contact with a range of nanoporous carbons to investigate correlations between ion size, pore size, pore topology and properties of the adsorbed ions. We show that diffusion coefficients…
Adsorption of charged polymers (polyelectrolytes) from a semi-dilute solution to a charged surface is investigated theoretically. We obtain simple scaling laws for (i) the amount of polymer adsorbed to the surface, Gamma, and (ii) the width…
A macroion with a strongly charged negative surface in 3:1 salt water solution becomes net positive due to adsorption of an excessive number of positive 3-ions. The widely accepted theory of such charge inversion is based on the idea that…
The free standing solid polymer nanocomposite films has been prepared through standard solution cast technique. The improvement in structural, microstructural and electrochemical properties has been observed on the dispersion of nanofiller…
Crystalline alloys and related mixed systems make up a large family of materials with high tunability which have been proposed as the solution to a large number of energy related materials design problems. Due to the presence of chemical…
The flattening of a crystal cone below its roughening transition is studied by means of a step flow model. Numerical and analytical analyses show that the height profile, h(r,t), obeys the scaling scenario dh/dr = F(r t^{-1/4}). The scaling…
In this work we study the rate of convergence to similarity profiles in a mean field model for the deposition of a submonolayer of atoms in a crystal facet, when there is a critical minimal size $n\geq 2$ for the stability of the formed…
Modelling electrolytes accurately on both a nanoscale and cell level can contribute to improving battery chemistries.[Armand and Tarascon, Nature, 2008, 451, 652-657] We previously presented a thermodynamic continuum model for…
The structure and stability of strongly charged complex fibers formed by complexation of a single long semi-flexible polyelectrolyte (PE) chain and many oppositely charged spherical macroions are investigated numerically at the ground-state…
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…