Slip Opacity and Fast Osmotic Transport of Hydrophobes at Aqueous Interfaces with Two-Dimensional Materials.

We investigate the interfacial transport of water and hydrophobic solutes on van der Waals bilayers and heterostructures formed by stacking graphene, hBN, and MoS using extensive molecular dynamics simulations. We compute water slippage and the diffusio-osmotic transport coefficient of hydrophobic particles at the interface by combining hydrodynamics and the theory of the hydrophobic effect. We find that slippage is dominated by the layer that is in direct contact with water and only marginally altered by the second layer, leading to a so-called "slip opacity".

Ab initio nanofluidics: disentangling the role of the energy landscape and of density correlations on liquid/solid friction.

Despite relevance to water purification and renewable energy conversion membranes, the molecular mechanisms underlying water slip are poorly understood. We disentangle the static and dynamical origin of water slippage on graphene, hBN and MoS2 by means of large-scale ab initio molecular dynamics. Accounting for the role of the electronic structure of the interface is essential to determine that water slips five and eleven times faster on graphene compared to hBN and to MoS2, respectively.

Origin of Substituent Effect on Tautomeric Behavior of 1,2,4-Triazole Derivatives: Combined Spectroscopic and Theoretical Study.

The reaction of 2-aryl-[1,2,4]triazolo[1,5-c]quinazolines with nucleophilic reagents (hydrazine hydrate, sodium hydroxide, sodium methoxide, hydrochloric acid) under acidic conditions leads to formation of compounds that tend to tautomerize. The products of the transformation are distinguished by the position (ortho-, meta-, para-) of the OCH group in the aryl moiety. To assign their structures we used the combined approach: experiment and theoretical modeling.