Premium
Hydrogen‐bond networks in finite ice nanotubes
Author(s) -
Tokmachev A. M.,
Dronskowski R.
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21603
Subject(s) - cooperativity , hydrogen bond , molecule , nanotube , bond energy , materials science , chemical physics , chemistry , nanotechnology , carbon nanotube , organic chemistry , biochemistry
An exhaustive analysis of all H‐bond networks for finite elements of ice nanotubes formed by up to 32 water molecules (3,660,732 configurations in total) is performed. The results constitute a unique database and demonstrate the H‐bond network formation and changes with the growth of the ice nanotube. The statistical analysis shows that H‐bonds can be classified according to their structural positions, and there are remarkable dependencies of the cooperativity energy and bond lengths on the system's morphology. The study of low‐energy configurations supports the conclusion about the ferroelectric order in ice nanotubes with odd numbers of water molecules in the ring. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010