Themed collection Water at interfaces
Insight into the K channel's selectivity from binding of K+, Na+ and water to N-methylacetamide
Binding site occupancy and the mechanism of K selectivity involve multiple K binding in multiple neighboring layers, or sites, of the K channel selectivity filter.
Water molecules mute the dependence of the double-layer potential profile on ionic strength
We study the effects of changing electrolyte concentration on interfacial potential profiles, specifically comparing the predictions of continuum-level theory and all-atom molecular dynamics simulation.
Convergence of dissolving and melting at the nanoscale
The structure of dissolved NaCl ions in an aqueous nanodroplet resembles the structure of a molten NaCl nanoparticle. With decreasing size, the similarity grows and the potential energy of NaCl in solution, the molten phase and the crystal phase converges.
First-principles spectroscopy of aqueous interfaces using machine-learned electronic and quantum nuclear effects
We predict the quantum vibrational spectra of complex aqueous interfaces. We learn potentials that encode the quantum nuclear effects and physics-based models of dielectric responses, reducing quantum dynamics to classical molecular dynamics.
Spiers Memorial Lecture: Water at interfaces
In this article we discuss current issues in the context of the four chosen subtopics for the meeting: dynamics and nano-rheology of interfacial water, electrified/charged aqueous interfaces, ice interfaces, and soft matter/water interfaces.
Are SAXS and SANS suitable to extract information on the role of water for electric-double-layer formation at the carbon–aqueous-electrolyte interface?
This study reports on the applicability of X-ray transmission, small- and wide-angle X-ray scattering and small-angle neutron scattering for investigating processes in the working electrode of an electric double-layer capacitor at different applied potentials.
Biological lipid hydration: distinct mechanisms of interfacial water alignment and charge screening for model lipid membranes
Counterions in solution and within a lipid monolayer differently neutralise charge- and dipole-induced water orientation.
Hydrophobic hydration of the hydrocarbon adamantane in amorphous ice
The hydrophobic adamantane molecule is fully hydrated through vapour codeposition with water onto a cryogenic substrate and the structure of the first hydration shell is studied with neutron diffraction.
Raman and IR spectra of water under graphene nanoconfinement at ambient and extreme pressure–temperature conditions: a first-principles study
We compute the Raman and IR spectra of water nanoconfined by graphene at ambient and extreme pressure–temperature conditions using ab initio simulations.
How do water-mediated interactions and osmotic second virial coefficients vary with particle size?
The solute-size dependence of the osmotic second virial coefficient is calculated and the effect of the strength of solute–solvent attraction on the effective pair potential between solutes of varying size is examined.
A first-principles machine-learning force field for heterogeneous ice nucleation on microcline feldspar
A machine-learning force field paves the way for the simulation of heterogeneous ice nucleation on microcline from first principles.
The limit of macroscopic homogeneous ice nucleation at the nanoscale
We investigate the extent to which the size of the critical nucleus and the rate at which it grows in thin films of water are affected by the thickness of the film.
Transformations in crystals of DNA-functionalized nanoparticles by electrolytes
Colloidal crystals of DNA-coated nanoparticles transition from face-centered cubic to body-centered cubic structures with increasing salinity; this transition is concurrent with salt-induced dehydration of the grafted DNA.
Water dynamics and sum-frequency generation spectra at electrode/aqueous electrolyte interfaces
We perform molecular dynamics simulations of aqueous NaCl solutions at the interface with graphene electrodes, and examine the impact of both ion concentration and electrode potential on interfacial water reorientational dynamics.
Interaction of surface cations of cleaved mica with water in vapor and liquid forms
XPS and atomically resolved nc-AFM shed light on the interaction of the surface K+ ions of muscovite mica with water vapor and liquid water under ultraclean conditions.
The effect of surface hydrophobicity and hydrophilicity on ion–ion interactions at water–solid interfaces
The investigation of alkali metal cations within the H-bonding network of water on graphite and graphene-Cu(111) surfaces reveals the high sensitivity of ion-ion interactions and ionic ordering to the surface hydrophobicity and hydrophilicity.
Water–lipid interface in lipidic mesophases with excess water
We study the influence of excess water on the phase transition of lipidic mesophases from the cubic to reverse hexagonal phase. Excess water permeates the interface and forms additional hydrogen bonds with lipids, accelerating the lipid dynamics.
Understanding the impact of ammonium ion substitutions on heterogeneous ice nucleation
We investigate the changes in enthalpy and configurational entropy under the insertion of an ammonium ion into ice. For a reasonable surface charge the most energetically stable configuration of ammonium in ice increases the configurational entropy.
Properties of aqueous electrolyte solutions at carbon electrodes: effects of concentration and surface charge on solution structure, ion clustering and thermodynamics in the electric double layer
CμMD simulations demonstrate the effect of applied surface charge and solution concentration on the structure and thermodynamic properties of ions and water in the electric double layer.
Collective motion of Nafion-based micromotors in water
We show how it is possible to design and fabricate self-propelling microswimmers based on Nafion, driven by ion-exchange, and fueled by innocuous salts.
Collective modes and quantum effects in two-dimensional nanofluidic channels
This article introduces confined response functions, which provide a general framework for the Coulomb interactions of fluctuating matter in nanoscale confinement.
Atomic-scale structure of interfacial water on gel and liquid phase lipid membranes
The molecular arrangement of interfacial water upon solid-to-liquid phase transition of lipid molecules was investigated with sub-molecular resolution by 3D AFM.
Substrate effect on charging of electrified graphene/water interfaces
Surface-specific spectroscopy study of buried graphene electrodes, supported on different substrates, reveals that graphene charging is decoupled from the charging of its substrate. The substrate governs the reorganization of interfacial water.
About this collection
We are delighted to share with you a selection of the papers associated with a Faraday Discussion on Water at interfaces. More information about the related event may be found here: http://rsc.li/water-fd2023. Additional articles will be added to the collection as they are published. The final versions of all the articles presented and a record of the discussions will be published after the event.
There are major water-related challenges that require enhanced molecular-level understanding and description of water at interfaces, to relate that understanding to macroscopic phenomena in aqueous systems, and then ultimately utilize or control those phenomena. Interfacial water is crucial for disciplines as diverse as atmospheric science, geochemistry, energy science, water purification/desalination, and biology. This Faraday Discussion aims to combine different approaches, both experimental and theoretical, to further our understanding of the fundamental properties of water at interfaces. Such insights are expected to have important implications for chemistry, biology and potentially medicine; key sustainable technologies such as filtration, desalination, and photocatalytic water splitting; as well as modelling of processes in atmospheric chemistry and physics. This meeting will cover 4 main themes: Dynamics and Nano-Rheology of Interfacial Water, Electrified/Charged Aqueous Interfaces, Ice Interfaces and Soft Matter-Water Interface.
On behalf of the Scientific Committee, we hope you join us and participate in this exciting event, and that you enjoy these articles and the record of the discussion.