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We present the first application of phase field modeling to electrochemistry. A free energy functional that includes the electrostatic effect of charged particles leads to rich interactions between concentration, electrostatic potential,…
A major challenge in modelling interfacial processes in electrochemical (EC) devices is performing simulations at constant potential. This requires an open-boundary description of the electrons, so that they can enter and leave the…
Mean-field electrostatics is used to calculate the bending moduli of an electric double layer for fixed surface charge density of a macroion in a symmetric 1:1 electrolyte. The resulting expressions for bending stiffness, Gaussian modulus,…
Mean-field theories claim that the capacitance of the double-layer formed at a metal/ionic conductor interface cannot be larger than that of the Helmholtz capacitor, whose width is equal to the radius of an ion. However, in some experiments…
Dielectric interfaces are crucial to the behavior of charged membranes, from graphene to synthetic and biological lipid bilayers. Understanding electrolyte behavior near these interfaces remains a challenge, especially in the case of rough…
Grand canonical Monte Carlo simulation results are reported for an electric double layer modelled by a planar charged hard wall, anisotropic shape cations, and spherical anions at different electrolyte concentrations and asymmetric…
In this work we investigate the electrostatic properties of two dimensional electron system (2DES) in the integer quantum Hall regime. The alternating screening properties of compressible and incompressible strips are formed due to edge…
As interest in nanomaterials grows, ab initio simulations play a crucial role in designing electrochemical catalysts. Electrochemical reactions depend on electrode potential, highlighting the importance of the grand canonical…
Periodic configurations of electrodes, in particular of microelectrodes, have been of interest since the advent of microfabrication. In this report, theory which is common to any periodic cell (or any cell that can be extended periodically)…
The electrostatic coupling between singled-walled carbon nanotube (SWNT) networks/arrays and planar gate electrodes in thin-film transistors (TFTs) is analyzed both in the quantum limit with an analytical model and in the classical limit…
In the quantum Hall regime, electronic correlations in double-layer two-dimensional electron systems are strong because the kinetic energy is quenched by Landau quantization. In this article we point out that these correlations are…
We investigate a nanoscale dielectric capacitor model consisting of two-dimensional, hexagonal h-BN layers placed between two commensurate and metallic graphene layers using self-consistent field density functional theory. The separation of…
A parallel plate capacitor containing an electrolytic solution is the simplest model of a supercapacitor, or electric double layer capacitor. Using both analytical and numerical techniques, we solve the Poisson-Nernst-Planck equations for…
We experimentally investigate the charge induction mechanism across gated, narrow, ballistic graphene devices with different degrees of edge disorder. By using magnetoconductance measurements as the probing technique, we demonstrate that…
We utilize the self-consistent field theory to explore the mechanical and electrical properties of charged surfaces immersed in polyelectrolyte solutions that could be potentially useful for electrochemical applications. Our research…
In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by the second-order perturbation theory. The local structure…
We study the effect of the grafted polyelectrolyte layer on the flow dynamics, and its consequences on underlying mixing in the rotating microfluidic channel. For this analysis, the method used by Sadeghi et al. (J. Fluid Mech., vol. 887,…
The response of a model micro-electrochemical system to a time-dependent applied voltage is analyzed. The article begins with a fresh historical review including electrochemistry, colloidal science, and microfluidics. The model problem…
Large-angle twisted bilayer graphene (tBLG) is known to be electronically decoupled due to the spatial separation of the Dirac cones corresponding to individual graphene layers in the reciprocal space. The close spacing between the layers…
A formal correspondence is established between the curvature theory of generalized implicit hypersurfaces, electromagnetism as expressed in terms of exterior differential systems, and thermodynamics. Starting with a generalized implicit…