相关论文: Two-Dimensional Water in Graphene Nanocapillaries …
Adsorbed layers of water are ubiquitously present at surfaces and fill in microscopic pores, playing a central role in many phenomena in such diverse fields as materials science, geology, biology, tribology, nanotechnology. Despite such…
As one of the most fascinating confined water/ice phenomena, two-dimensional square ice has been extensively studied and experimentally confirmed in recent years. Apart from the unidirectional homogeneous square icing patterns considered in…
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…
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…
The structure and nature of water confined between hydrophobic molybdenum disulfide (MoS2) and graphene (Gr) are investigated at room temperature by means of atomic force microscopy. We find the formation of two-dimensional (2D) crystalline…
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…
Using molecular dynamics simulations we study the dynamics of a water-like TIP5P model of water in hydrophilic and hydrophobic confinement. We find that in case of extreme nanocofinement such that there is only one molecular layer of water…
We perform systematic molecular dynamics simulations of water confined between two nanoscale plates at T=300 K. We investigate the effect of pressure (-0.15 GPa <= P <= 0.2 GPa) and plate separation (0.4 nm <= d <= 1.6 nm) on the phase…
Heterostructures of 2D materials offer a fertile ground to study ion transport and charge storage. Here we employ ab initio molecular dynamics to examine the proton-transfer/diffusion and redox behavior in a water layer confined in the…
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…
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…
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…
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…
2D water, confined by atomically flat layered materials, may transit into various crystalline phases even at room temperature. However, to gain full control over the crystalline state, we should not only confine water in the out of plane…
The proton dynamics of a 2D water monolayer confined inside a graphene slit pore is studied in Cartesian and molecular frames of reference using molecular dynamics simulations. The vibrational density of states of the proton was calculated…
The momentum distribution of the protons in ice Ih, ice VI, high density amorphous ice and water in carbon nanotubes at low temperatures has been measured using deep inelastic neutron scattering. We find that the momentum distribution for…
A key feature of the crystallization of supercooled water confined in an applied static electric field is that the structural order here is determined not only by usual thermodynamic and kinematic factors (degree of supercooling, difference…
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…
We perform molecular dynamics simulations of 512 water-like molecules that interact via the TIP5P potential and are confined between two smooth hydrophobic plates that are separated by 1.10 nm. We find that the anomalous thermodynamic…
Water confined between two graphene layers with a small separation forms a two-dimensional ice structure,with an apparent square symmetry [Algara-Siller et al., Nature (London) 519, 443 (2015)], which is poorly understood. A density…