Theoretical investigations on Zundel cation present inside boron-nitride nanotubes: Effect of confinement and hydrogen bonding

Acidic Centers on the Surface of a Crystalline α-Sn(IV) Phosphate Characterized by the Solid-State 1H, 2H, 31P, and 119Sn MAS NMR Techniques

“…Summing up the experimental data collected for compounds 1-D 2 O and 1-HOD , one can conclude that we observe on the surface of tin phosphate low mobile water molecules and hydronium ions forming, probably a structure close to the Zundel cation, D 5 O 2 + , ,,,− ([D 2 O···DOD 2 ] + ), where all the deuterons of hydronium ions are tangled by hydrogen bonds with the water and the surface phosphate groups (Figure ). The formation of these species can be presented via processes (eqs and ), where after heating and elimination of the liquid component, the cation species are sitting on the surface and stabilized by ionic interactions and hydrogen bonds.…”

Efficient Performance of Chiral Boron Nitride Nanotubes as Suitable Selector for Separation of Ibuprofen Enantiomers Using DFT-D3 Calculations and Molecular Dynamics Simulation

“…The equilibrium distance between the nearest atoms namely, the boron atom of BNNT and the S-ibuprofen hydrogen atom, was about 2.578 Å. The equilibrium distance between the nitrogen atom of BNNT and the hydrogen atom of R-Ibuprofen was nearly 1.975 Å [39].…”

Proton Transport through Ice Nanoribbons

“…Hydrogen bond network structures of confined water vary substantially depending on the characteristics of nanopores (e.g., the sizes of nanopores, pore geometries, pore hydrophobicity, and the roughness of pore walls). Thus, the proton transport properties of confined water can be dramatically changed by controlling the nanopore characteristics. − For example, simulation studies have predicted that the proton diffusion becomes more bulk like with increasing diameter of the hydrophobic nanopores. ,, An experimental study using CNT porins (CNTPs) supports these predictions . The observed proton transport rates in CNTPs with a diameter of 0.8 nm exceed those of the bulk water, whereas CNTPs with a diameter of 1.5 nm show rates similar to those of the bulk water.…”