Related papers: Protons accumulate at the graphene-water interface
Aqueous proton transport at interfaces is ubiquitous and crucial for a number of fields, ranging from cellular transport and signaling, to catalysis and membrane science. However, due to their light mass, small size and high chemical…
Proton transfer across single layer graphene is associated with large computed energy barriers and is therefore thought to be unfavorable at room temperature unless nanoscale holes or dopants are introduced, or a potential bias is applied.…
The wettability of monolayer and multilayer graphene remains a topic of longstanding debate. Here, we combined first-principles molecular dynamics simulations accelerated with the atomic cluster expansion machine learning interatomic…
Interlayer space in graphite is impermeable to ions and molecules, including protons. Its controlled expansion would find several applications in desalination, gas purification, high-density batteries, etc. In the past, metal intercalation…
Evidence is accumulating for the crucial role of a solid's free electrons in the dynamics of solid-liquid interfaces. Liquids induce electronic polarization and drive electric currents as they flow; electronic excitations, in turn,…
We perform molecular dynamics simulations of ionic liquids confined between graphene walls under a large variety of conditions (pure ionic liquids, mixtures with water and alcohols, mixtures with lithium salts and defective graphene walls).…
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…
The permeation, rejection, and transport of electrolytes in water-filled nanopores are critical to ion current gating and desalinalion processes in synthetic porous membranes and the functions of biological ion channels. Mile the effects of…
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 origin of the apparent negative charge at hydrophobic-water interfaces has fueled one of the biggest debates in physical chemistry for several decades. The most common interpretation given to explain this observation is that negatively…
The surface or contact potential at the water liquid-vapor interface is discussed in relation to determinations of absolute ion hydration free energies and distributions of ions near the interface. It is shown that, rather than the surface…
Dynamic fluctuations in hydrogen-bond network of water occur from femto- to nano-second timescale and provides insights into structural/dynamical aspects of water at ion-water interfaces. Employing terahertz spectroscopy assisted with…
Recent reports on the spontaneous formation of H2O2(aq) at the air-water interface and the solid-water interface have been sensational. The speculated mechanism at the air-water interface is based on instantaneous ultrahigh electric fields…
Hydration or interfacial water present in biomolecules and inorganic solids have been shown to exhibit a dynamical transition upon supercooling. However, an understanding of the extent of the underlying surface hydrophilicity as well as the…
The extent to which biological interfaces affect the dynamics of water plays a key role in the exchange of matter and chemical interactions that are essential for life. The density and the mobility of water molecules depend on their…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…
The sensitivity of graphene to the surrounding environment is given by its {\pi} electrons, which are directly exposed to molecules in the ambient. The high sensitivity of graphene to the local environment has shown to be both advantageous…
We present a 2D lattice model of water to study the effects of ion hydration on the properties of water. We map the water molecules as lattice particles consisting of a single Oxygen at the center of a site and two Hydrogen atoms on each…
Water behaves very differently at surfaces and under extreme confinement, but the boundary between these two regimes has remained unclear. Despite evidence that interfacial effects persist under sub-nanometre confinement, the…