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Graphite is a ubiquitous electrode material with particular promise for use in e.g., energy storage and desalination devices, but very little is known about the properties of the graphite-electrolyte double layer at technologically relevant…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…
Water's ability to autoionize into hydroxide and hydronium ions profoundly influences surface properties, rendering interfaces either basic or acidic. While it is well-established that protons show an affinity to the air-water interface, a…
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal…
Porous graphene has high mechanical strength and atomic layer thickness, which make it a promising material for material separation and biomolecule sensing. Electrostatic interactions between charges in aqueous solution are a kind of strong…
When an ionic liquid adsorbs onto a porous electrode, its ionic arrangement is deeply modified due to a screening of the Coulombic interactions by the metallic surface and by the confinement imposed upon it by the electrode's morphology. In…
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular…
Graphene supported on a substrate in contact with water underpins a wide range of processes and technologies, yet its wettability remains controversial. Understanding how substrate charges and graphene's properties influence water…
In the course of our investigations of the adsorption of ions to the air-water interface, we previously reported the surprising result that doubly-charged carbonate anions exhibit a stronger surface affinity than do singly-charged…
We show using scanning tunneling microscopy, spectroscopy, and ab initio calculations that several intercalation structures exist for Na in epitaxial graphene on SiC(0001). Intercalation takes place at room temperature and Na electron-dopes…
Liquid-based bio-applications of graphene require a quantitative understanding of the graphene-liquid interface, with the surface charge density of adsorbed ions, the interfacial charge transfer resistance, and the interfacial charge noise…
Precise characterization of the graphene/water interface has been hindered by experimental inconsistencies and limited molecular-level access to interfacial structures. In this work, we present a novel integrated computational approach that…
The distribution of ions at the air/water interface plays a decisive role in many natural processes. It is generally understood that polarizable ions with low charge density are surface-active, implying they sit on top of the water surface.…
We investigate ionization at a solid-water interface in applied electric field. We attach an electrode to a dielectric film bearing silanol or carboxyl groups with an areal density $\Gamma_0$, where the degree of dissociation $\alpha$ is…
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…
The ion distribution of electrolytes near interfaces with dielectric contrast has important consequences for electrochemical processes and many other applications. To date, most studies of such systems have focused on geometrically simple…
Molecular-level insight into interfacial water at buried electrode interfaces is essential in elucidating many phenomena of electrochemistry, but spectroscopic probing of the buried interfaces remains challenging. Here, using…
Electrical double layers play a key role in a variety of electrochemical systems. The mean free path of secondary electrons in aqueous solutions is on the order of a nanometer, making them suitable for probing of ultrathin electrical double…
Water mediates electrostatic interactions via the orientation of its dipoles around ions, molecules, and interfaces. This induced water polarization consequently influences multiple phenomena. In particular, water polarization modulated by…
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…