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We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
We consider two charged semipermeable membranes, which bound bulk electrolyte solutions and are separated by a thin film of salt-free liquid. Small counter-ions permeate into the gap, which leads to a steric charge separation in the system.…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
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…
The structure of dilute electrolyte solutions close to a surface carrying a spatially inhomogeneous surface charge distribution is investigated by means of classical density functional theory (DFT) within the approach of fundamental measure…
We investigate theoretically the phase diagram of an insoluble charged surfactant monolayer in contact with a semi-dilute polyelectrolyte solution (of opposite charge). The polyelectrolytes are assumed to have long-range and attractive…
We applied the mean-field approach to a columnar bundle assembled by the parallel arrangement of stiff polyelectrolyte rods in a salt bath. The electrostatic potential can be divided into two regions: inside the bundle for condensed…
The effect of an electric field on the conductance of ultrathin films of metals deposited on substrates coated with a thin layer of amorphous Ge was investigated. A contribution to the conductance modulation symmetric with respect to the…
This work presents an ab initio exploration of fundamental mechanisms with direct relevance to dendrite formation at lithium-electrolyte interfaces. Specifically, we explore surface diffusion barriers and solvated surface energies of…
Electrochemical gating has been demonstrated as a powerful tool to tune the physical properties of two-dimensional (2D) materials, leading to lots of fascinating quantum phenomena. However, the reported liquid-nature electrolytes (e.g,…
A phase-field formulation is introduced to simulate quantitatively microstructural pattern formation in alloys. The thin-interface limit of this formulation yields a much less stringent restriction on the choice of interface thickness than…
The electrostatic interaction between two non-identical, moderately charged colloids situated in close proximity of each other at a fluid interface is studied. By resorting to a well-justified model system, this problem is analytically…
We extend the classical Gouy-Chapman model of two planar parallel interacting double-layers, which is used as a first approximation to describe the force between colloidal particles, by considering the finite-thickness of the colloids. The…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
Solid-state lithium batteries possess numerous advantages, such as high energy density, excellent cycle stability, superior mechanical strength, non-flammability, enhanced safety, and extended service life. These characteristics make them…
Progress in electrochemical applications of ionic liquids builds on an understanding of electrical double-layer. This computational study focuses on structure-determined quantities -- maximum packing density, potentials and capacitances --…
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,…
The device of electric double-layer transistor (EDLT) with ionic liquid has been employed as an effective way to dope carriers over a wide range, which can induce metallic state, magnetic reconstruction and superconducting transition.…
The electric double layer (EDL) that forms at the interface between a polyelectrolyte gel and a salt bath is studied using asymptotic and numerical methods. Specifically, matched asymptotic expansions, based on the smallness of the Debye…
Interfacial thermal transport between electrodes and polymer electrolytes can play a crucial role in the thermal management of solid-state lithium-ion batteries (SLIBs). Modifying the electrode surface with functional molecules can…