Nanotube–molecule-based
hybrid structures, where different
chemical species are integrated with the nanotubes either exohedrally
(i.e., attached on the outer surface of the nanotubes) or endohedrally
(i.e., encapsulated within the nanotubes), have enabled developing
novel materials with unprecedented application potential. In this
paper, we describe our simulation-driven discovery of an endohedral
and noncovalent nanotube–salt–water [boron nitride nanotube
(BNNT)–LiTFSI–water] hybrid structure, which forms when
a 1 nm diameter BNNT, placed in a large-concentration LiTFSI electrolyte
solution, gets filled with periodically repeating and axially separated
nonoverlapping blocks of the TFSI anion and Li-ion-solvating water.
In this hybrid structure, the TFSI anions are in highly trapped immobile
state, while the water blocks are in a zero-dimensional configuration
and a liquid (noncrystalline) state. Furthermore, subjecting the hybrid
to elevated temperature or salt-free surrounding has little effect
on the structure and properties of this hybrid. This, along with separate
free energy simulations, confirms the most remarkable stability of
this nanotube–salt–water hybrid system.