Related papers: Wettability of graphite under 2D confinement
We study the effect of atomic scale surface-lubricant interactions on nanoscale boundary-lubricated friction, by considering two example surfaces - hydrophilic mica and hydrophobic graphene - confining thin layers of water in molecular…
Water nanoconfinement is known to occur inside material void spaces, such as 2D confinement between surfaces, 1D confinement inside nanotubes, and variable-dimension confinement inside nanoporous materials. In the present work we…
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…
We investigate the solvation of methane and methane decorated with charges in spherically confined water droplets. Free energy profiles for a single methane molecule in droplets, ranging in diameter D, from 1 to 4 nm, show that the droplet…
We conducted density functional theory (DFT) and molecular dynamics simulations to explore the mechanical/failure, thermal conductivity and stability, electronic and optical properties of three N-graphdiyne nanomembranes. Our DFT results of…
Understanding the phase behaviors of nanoconfined water has driven notable research interests recently. In this work, we examine the structures and thermodynamics of water encapsulated under a graphene cover. We find layered water…
Computer experiments concerning interactions between a graphite surface and the rigid pyramidal nanoasperity of a friction force microscope tip when it is brought close to and retracted from the graphitic sample are presented. Covalent…
Various properties of water are affected by confinement as the space-filling of the water molecules is very different from bulk water. In our study, we challenged the creation of a stable system in which water molecules are permanently…
The properties of water can have a strong dependence on the confinement. Here, we consider a water monolayer nanoconfined between hydrophobic parallel walls under conditions that prevent its crystallization. We investigate, by simulations…
The mechanical properties of nanoconfined water layers are still poorly understood and continue to create considerable controversy, despite their importance for biology and nanotechnology. Here, we report on dynamic nanomechanical…
Confinement can significantly alter fluid properties, offering potential for specific technological applications. However, achieving precise control over the structural complexity of confined fluids and soft matter remains challenging, as…
Despite essentially identical crystallography and equilibrium structuring of water, nanoscopic channels composed of hexagonal boron nitride and graphite exhibit an order-of-magnitude difference in fluid slip. We investigate this difference…
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…
Hypothesis: Sample-spanning particle networks are used to induce structure and a yield stress, necessary for 3D printing of porous ceramics and paints. In capillary suspensions, a small quantity of immiscible secondary fluid is incorporated…
The influence of the external pressure and surface energy on the wetting transition at nanotextured interfaces is studied using molecular dynamics and continuum simulations. The surface roughness of the composite interface is introduced via…
The field of nanofluidics has shown considerable progress over the past decade thanks to key instrumental advances, leading to the discovery of a number of exotic transport phenomena for fluids and ions under extreme confinement. Recently,…
Friction is one of the main sources of dissipation at liquid water/solid interfaces. Despite recent progress, a detailed understanding of water/solid friction in connection with the structure and energetics of the solid surface is lacking.…
The non-wetting phenomena of water on certain solid surfaces have been under intensive study for decades, but the nature of hydrophobic/water interfaces remains controversial. Here a water/graphite interface is investigated with…
The physics of dynamic friction on water molecule contaminated surfaces is still poorly understood. In line with the growing interest in hydrophobic contact for industrial applications, this paper focuses on friction mechanisms in such…
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena in geology and biology. However, the properties of nanoscale water can be remarkably different from bulk, as shown e.g., by the anomalously low…