Related papers: Complex Fluids with Mobile Charge-Regulated Macro-…
We study the salt-dependent conformations of dilute flexible polyelectrolytes in solution via computer simulations. Low concentrations of multivalent salt induce the known conformational collapse of individual polyelectrolyte chains, but as…
We propose an analytical approximation for the dependence of the effective charge on the bare charge for spherical and cylindrical macro-ions as a function of the size of the colloid and salt content, for the situation of a unique colloid…
We use molecular dynamics simulations in a constant potential ensemble to study the effects of solution composition on the electrochemical response of a double layer capacitor. We find that the capacitance first increases with ion…
Using computer simulations, the electrophoretic motion of a positively charged colloid (macroion) in an electrolyte solution is studied in the framework of the primitive model. Hydrodynamic interactions are fully taken into account by…
Electrostatic interactions fundamentally govern the structure, stability, and dynamics of charged (bio)matter, yet the impact of heterogeneous and anisotropic charge distributions on the behavior of protein solutions remains elusive. Here,…
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…
Monte Carlo simulations have been performed for aqueous charged colloidal suspensions as a function of charge density on the particles and salt concentration. We vary the charge density in our simulations over a range where a reentrant…
Charge balance functions provide insight into critical issues concerning hadronization and transport in heavy-ion collisions by statistically isolating charge/anti-charge pairs which are correlated by charge conservation. However,…
Most theoretical and simulation studies on charged particles suspensions are at infinite dilution conditions. Hence these studies have been focused on the electrolyte structure around an isolated central particle (or elctrode), where…
Using non-equilibrium molecular dynamics simulations and a coarse grained model of ionic liquids, we have investigated the impact that the shape and the intramolecular charge distribution of the ions have on the electrotuneable friction…
The decay of correlations in ionic fluids is a classical problem in soft matter physics that underpins applications ranging from controlling colloidal self-assembly to batteries and supercapacitors. The conventional wisdom, based on…
We develop a hydrodynamic description of self-generated electrolyte flow in capillaries whose bounding walls feature both non-uniform distributions of charge and non-uniform active ionic fluxes. The hydrodynamic velocity arising in such a…
The mesoscopic field theory for ionic systems [A. Ciach and G. Stell, J. Mol. Liq. 87, 255 (2000)] is extended to the system with charged boundaries. A very simple expression for the excess grand potential functional of the charge density…
We study salt-induced charge overcompensation and charge inversion of flexible polyelectrolytes via computer simulations and demonstrate the importance of ion excluded volume. Reentrant condensation takes place when the ion size is…
The electrostatic screening properties of ionic fluids are of paramount importance in countless physical processes. Yet, the behavior of ionic conductors out of thermal equilibrium has to date mainly been studied in the context of…
Adsorption of multivalent counterions on the charged surface of a macroion is known to lead to inversion of the macroion charge due to the strong lateral correlations of counterions. We consider a nontrivial role of the excluded volume of…
We investigate end-effects in the ion distribution around strongly charged, flexible polyelectrolytes with a quenched charge distribution by molecular dynamics simulations of dilute polyelectrolyte solutions. We take the counterions…
This work investigates electroviscous effects in presence of charge-dependent slip in steady pressure-driven laminar flow of a symmetric (1:1) electrolyte liquid through a uniformly charged slit contraction - expansion (4:1:4) microfluidic…
For adjusting the charging state of a molecular metal complex in the context of a density functional theory description of coherent electron transport through single molecule junctions, we correct for self interaction effects by fixing the…
Recently, underscreening in concentrated electrolytes was discovered in experiments and confirmed in simulations and theory. It was found that the correlation length of the charge-charge correlations, $\lambda_s$, satisfies the scaling…