Related papers: Water confined between graphene layers: the case f…
While graphene is a semi-metal, a recently synthesized hydrogenated graphene called graphane, is an insulator. We have probed the transformation of graphene upon hydrogenation to graphane within the framework of density functional theory.…
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…
Isolated, atomically thin conducting membranes of graphite, called graphene, have recently been the subject of intense research with the hope that practical applications in fields ranging from electronics to energy science will emerge.…
Equilibrium molecular dynamics simulations are used to investigate the effect of phase transitions on the transport properties of highly-confined water between parallel graphene sheets. An abrupt reduction by several orders of magnitude in…
Water is essential for almost every aspect of life on our planet and, unsurprisingly, its properties have been studied in great detail. However, disproportionately little remains known about the electrical properties of interfacial and…
Graphene nanochannels are relevant for their possible applications, as in water purification, and for the challenge of understanding how they change the properties of confined liquids. Here, we use all-atom molecular dynamics simulations to…
Graphene oxide is a rising star among 2D materials, yet its interaction with liquid water remains a fundamentally open question: experimental characterization at the atomic scale is difficult, and modelling by classical approaches cannot…
Doped graphene sheets are pseudochiral two-dimensional Fermi liquids with abnormal electron-electron interaction physics. We address graphene's Fermi liquid properties quantitatively using a microscopic random-phase-approximation theory and…
Molecular dynamic simulations were employed to study a water-like model confined between hydrophobic and hydrophilic plates. The phase behavior of this system is obtained for different distances between the plates and particle-plate…
Molecular Dynamics simulations of water molecules in nanometre sized cylindrical channels connecting two reservoirs show that the permeation of water is very sensitive to the channel radius and to electric polarization of the embedding…
This work is devoted to analyze the relation between the thermodynamic properties of a confined fluid and the shape of its confining vessel. Recently, new insights in this topic were found through the study of cluster integrals for…
A graphene nanobubble consists of a graphene sheet, an atomically flat substrate and a substance enclosed between them. Unlike conventional confinement with rigid walls and a fixed volume, the graphene nanobubble has one stretchable wall,…
The influence of hydrated cation-{\pi} interaction forces on the adsorption and filtration capabilities of graphene-based membrane materials is significant. However, the lack of interaction potential between hydrated Cs+ and graphene limits…
A microfluidic device is constructed from PDMS with a single channel having a short section that is a thin flexible membrane, in order to investigate the complex fluid-structure interaction that arises between a flowing fluid and a…
We study a dense colloidal suspension confined between two quasiparallel glass plates as a model system for a supercooled liquid in confined geometries. We directly observe the three-dimensional Brownian motion of the colloidal particles…
Hydrodynamic interactions in a suspension of spherical particles confined between two parallel planar walls are studied under creeping-flow conditions. The many-particle friction matrix in this system is evaluated using our novel numerical…
We re-examine the problem of the dielectric response of highly polar liquids such as water in confinement between two walls using a simple two-variable density functional theory involving number and polarisation densities. In the…
Quantum confinement endows two-dimensional (2D) layered materials with exceptional physics and novel properties compared to their bulk counterparts. Although certain two- and few-layer configurations of graphene have been realized and…
Graphynes are novel two-dimensional carbon-based materials that -due to their nanoweb-like structure- have been proposed as molecular filters, especially for water purification technologies. In this work we carry out first principles…
Molecular-crystalline duality of graphene ensures a tight alliance of its physical and chemical natures, each of which is unique in its own way. The paper examines the physical-chemical harmony and/or confrontation in terms of the molecular…