Strength, number, and kinetics of hydrogen bonds for water confined inside boron nitride nanotubes.

Water has shown a myriad of highly interesting properties and behaviors, such as very low friction, phase transition under unexpected conditions, massive property alterations, inside strong nanoconfinements of few-nanometer to sub-nanometer diameters. Water-water hydrogen bonding is one of the most important factors dictating such water behavior and properties inside such strong nanoconfinements. In this paper, we employ Reactive Force Field (ReaxFF) molecular dynamics (MD) simulations for studying multiple facets of such water-water hydrogen bonds (HBs) inside boron-nitride nanotubes (BNNTs) having diameters ranging from a few nanometers to sub-nanometers.