Background An efficient solution to the global freshwater dilemma is desalination. MXene,
Molybdenum Disulfide (MoS 2), Graphene Oxide, Hexagonal Boron Nitride, and …

The successful discovery and isolation of graphene in 2004, and the subsequent synthesis
of layered semiconductors and heterostructures beyond graphene have led to the exploding …

Not all nanopores are created equal. By definition, nanopores have characteristic diameters
or conduit widths between∼ 1 and 100 nm. However, the narrowest of such pores, perhaps …

Water exhibits rich phase behaviors in nanoscale confinement. Since the simulation
evidence of the formation of single-walled ice nanotubes (INTs) in single-walled carbon …

The transport of water through nanoscale capillaries/pores plays a prominent role in biology,
ionic/molecular separations, water treatment and protective applications. However, the …

Water permeation between stacked layers of hBN sheets forming 2D nanochannels is
investigated using large-scale ab initio-quality molecular dynamics simulations. A high …

Empirical interatomic potentials require optimization of force field parameters to tune
interatomic interactions to mimic ones obtained by quantum chemistry-based methods. The …

Water molecules in any of the ice polymorphs organize themselves into a perfect four-
coordinated hydrogen-bond network at the expense of dense packing. Even at high …

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 …

Water is one of the most essential substances for life on Earth and plays a vital role in both
natural and technological processes. Recently, there has been growing interest in studying …