J_ChemPhys_151_064702_a.pdf 1.23 MB
Yagasaki, Takuma Research Institute for Interdisciplinary Science, Okayama University ORCID Kaken ID researchmap
Yamasaki, Masaru Graduate School of Natural Science and Technology, Okayama University
Matsumoto, Masakazu Research Institute for Interdisciplinary Science, Okayama University ORCID Kaken ID researchmap
Confinement in nanoscaled porous materials changes properties of water significantly. We perform molecular dynamics simulations of water in a model of a nanobrush made of carbon nanotubes. Water crystallizes into a novel structure called dtc in the nanobrush when (6,6) nanotubes are located in a triangular arrangement, and there is a space that can accommodate two layers of water molecules between the tubes. The mechanism of the solidification is analogous to formation of gas hydrates: hydrophobic molecules promote crystallization when their arrangement matches ordered structures of water. This is supported by a statistical mechanical calculation, which bears resemblance to the theory on the clathrate hydrate stability.
The Journal of Chemical Physics
American Institute of Physics
Copyright (2019) Author(s)