Related papers: Water under extreme confinement in graphene: Oscil…
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…
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…
Graphene-based membranes have been investigated as promising candidates for water filtration and gas separation applications. Experimental evidences have shown that graphene oxide can be impermeable to liquids, vapors and gases, while…
Graphene nanoslit pore is used for nanofluidic devices like water desalination, ion-selective channels, ionic transistors, sensing, molecular sieving, blue energy harvesting, and protein sequencing. It is a strenuous task to prepare…
Recent experimental and computational studies have demonstrated that nanoconfinement profoundly alters the phase behavior of water, facilitating complex phase transitions at pressures and temperatures far lower than typically observed in…
Molecular dynamics simulations are carried out to explore the dynamical crossover phenomenon in strongly confined and mildly supercooled water in graphene oxide nanopores. In contrast to studies where confinement is used to study the…
Nanoconfinement can drastically change the behavior of liquids, puzzling us with counterintuitive properties. Moreover, it is relevant in applications, including decontamination and crystallization control. It still lacks a systematic…
The thermodynamics of solid/liquid interfaces under nanoconfinement has tremendous implications for liquid transport properties. Here using molecular dynamics, we investigate graphite nanoslits and study how the water/graphite interfacial…
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…
This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid under nanoconfinement between graphene sheets. By means of molecular dynamics simulations, an adsorption of water molecules…
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…
Fast slip flow was reported for water inside the interlayer gallery between graphene layers or carbon nanotubes. We report here that this flow rate enhancement (over two orders) breaks down with the presence of chemical functionalization…
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…
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…
The nanoconfinement of water can result in dramatic differences in its physical and chemical properties compared to bulk water. However, a detailed molecular-level understanding of these properties is still lacking. Vibrational…
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…
There is a long-standing question about the molecular configuration of interfacial water molecules in the proximity of solid surfaces, particularly carbon atoms which play a crucial role in electrochemistry and biology. In this study, the…
A novel concept of membrane process in thermal-driven system is proposed for water desalination. By means of molecular dynamics simulations, we show fast water transport through graphene galleries at a temperature gradient. Water molecules…
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…
Water inside a nanocapillary becomes ordered, resulting in unconventional behavior. A profound enhancement of water flow inside nanometer thin capillaries made of graphene has been observed [B. Radha et.al., Nature (London) 538, 222…