Related papers: Polyelectrolyte Titration: Theory and Experiment
With two minimal models, I study how electrode curvature affects the response of electrolytes to applied electrostatic potentials. For flat electrodes, Bazant et al. [Phys. Rev. E. 70, 021506 (2004)] popularized the "RC" timescale…
Surface-bound electric charge on polymer materials can strongly influence droplet behaviour and solid-liquid charge transfer, but the mechanisms and the means to control these effects remain unclear. In this work, we systematically…
Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…
Polymeric ionic liquids are emerging polyelectrolyte materials for modern electrochemical applications. In this paper, we propose a self-consistent field theory of the polymeric ionic liquid on a charged conductive electrode. Taking into…
In this paper, we study the electrostatics of pH-responsive polyelectrolyte-grafted spherical particles by using a strong stretching theory that takes into account the excluded volume interaction and the density of chargeable sites on the…
Polyelectrolytes such as single and double stranded DNA and many synthetic polymers undergo two structural transitions upon increasing the concentration of multivalent salt or molecules. First, the expanded-stretched chains in low…
We characterize the role of electrostatic fluctuations on the charge selectivity of cylindrical nanopores confining electrolyte mixtures. To this end, we develop an extended one-loop theory that can account for correlation effects induced…
Employing high-vacuum electrospray deposition and scanning tunneling microscopy, we investigated how individual poly(3-hexylthiophene) (P3HT) chains navigated on the periodic energy landscape of a reconstructed Au(111) surface. The…
Using holographic idea, we study the entanglement of purification in a field theory with a critical point in intermediate and low temperature regime. This theory includes temperature $T$ as well as chemical potential $\mu$. In the…
We analyze in detail the electronic properties of high pressure hydrogen around the liquid-liquid phase transition based on Coupled Electron-Ion Monte Carlo calculations. Computing the off-diagonal single particle density matrix and the…
Porous electrodes{made of hierarchically nanostructured materials{are omnipresent in various electrochemical energy technologies from batteries and supercapacitors to sensors and electrocatalysis. Modeling the system-level macroscopic…
Electrical and electrochemical processes in a bioactive soda-lime phosphosilicate glasses and in a bioabsorbable soda-lime phosphate glass during thermal poling were studied by means of thermally stimulated depolarization current…
Conformation of single polyelectrolytes in tetravalent salt solutions is investigated under the framework of a coarse-grained model, using Langevin dynamics simulations. The chain size, studied by the radius of gyration, shows three…
We model cyclic voltammetry experiments on supported lipid films where a non-trivial dependence of the capacitance on the applied voltage is observed. Previously, based on a mean-field treatment of the Flory-Huggins type, under the…
Shapes of planar lipid monolayer domains at the air-water interface are theoretically and numerically investigated by minimizing the formation energy of the domains which consist of the surface energy, line tension energy, and dipole…
Dissolved ions can alter the local permittivity of water, nevertheless most theories and simulations ignore this fact. We present a novel algorithm for treating spatial and temporal variations in the permittivity and use it to measure the…
Passivating lithium ion battery electrode surfaces to prevent electrolyte decomposition is critical for battery operations. Recent work on conformal atomic layer deposition (ALD) coating of anodes and cathodes has shown significant…
The thermodynamic behavior of collapse transition in a fully flexible coarse-grained model of energy polydisperse polymer (EPP), a statistical model of random heteropolymer, is investigated in an implicit solvent by means of molecular…
Using molecular dynamics simulations, it is demonstrated that monovalent counterions can induce aggregation of similarly charged rod-like polyelectrolyte chains. The critical value of the linear charge density for aggregation is shown to be…
Modelling the ionic transport in battery cells requires precise parametrization of the involved electrolytes. For carbonate-based electrolytes, however, the evaluation of their parameters suffers from interphase effects between the bulk…