Related papers: Water confined between graphene layers: the case f…
We have explored the phase behavior of a set of water-like models in slit pores of nanoscopic dimensions. The interaction between water and pore walls mimics the graphite surface. A version of density functional method is used as…
Hydrogen bond patterns, proton ordering, and phase transitions of monolayer ice in two-dimensional hydrophobic confinement are fundamentally different from those found for bulk ice. To investigate the behavior of quasi-2D ice, we perform…
Water adopts many different crystal structures in its solid form. These provide insight into potential structures of water even in its liquid phase, and they can be used to calibrate pair potentials used for simulation of water. In crowded…
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 have identified the ground state configurations of soft particles (interacting via inverse power potentials) confined between two hard, impenetrable walls. To this end we have used a highly reliable optimization scheme at {\it vanishing}…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
Experiments and computer simulations have established that liquid water's surfaces can deviate in important ways from familiar bulk behavior. Even in the simplest case of an air-water interface, distinctive layering, orientational biases,…
In this work, the dielectric behavior of water inside charged nanoslit of graphene is studied to analized the water molecules under electrical confinement; through polarizing the nanoslit of graphene, creating an electric field inside the…
We present a coarse-grained model for ionic surfactants in explicit aqueous solutions, and study by computer simulation both the impact of water content on the morphology of the system, and the consequent effect of the formed interfaces on…
Understanding the interactions of ambient molecules with graphene and adjacent dielectrics is of fundamental importance for a range of graphene-based devices, particularly sensors, where such interactions could influence the operation of…
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…
Water is a ubiquitous liquid with unique physico-chemical properties, whose nature has shaped our planet and life as we know it. Water in restricted geometries has different properties than in bulk. Confinement can prevent low-temperature…
Recent experiments have shown that the out-of-plane dielectric constant of water confined in nanoslits of graphite and hexagonal boron nitride (hBN) is vanishingly small. Despite extensive effort based mainly on classical force-field…
Confined fluids display complex behavior due to layering and local packing. Here, we disentangle these effects by confining a hard-sphere fluid to the surface of a cylinder, such the circumference extends only over a few particle diameters.…
Hard-sphere fluids confined between parallel plates a distance $D$ apart are studied for a wide range of packing fractions, including also the onset of crystallization, applying Monte Carlo simulation techniques and density functional…
Efficient and sustainable techniques for separating water-methanol mixtures are in high demand in the industry. Recent studies have revealed that membranes and 2D materials could achieve such separation. In our research, we explore the…
Despite relevance to disparate areas such as cloud microphysics and tribology, major gaps in the understanding of the structures and phase transitions of low-dimensional water ice remain. Here we report a first principles study of confined…
Free standing silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicene-like structures have been only realized on different substrates which turned out to exhibit versatile…
We extend the transfer matrix method of one-dimensional hard core fluids placed between confining walls for that case where the particles can pass each other and at most two layers can form. We derive an eigenvalue equation for a…
Water plays a crucial role in geological, biological, and technological processes. Nanoscale water confinement occurs in many of these settings, including sedimentary rocks, water channel proteins, and applications like desalination and…