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Formation of hot ice caused by carbon nanobrushes. II. Dependency on the radius of nanotubes.
- Source :
- Journal of Chemical Physics; 3/7/2021, Vol. 154 Issue 9, p1-7, 7p
- Publication Year :
- 2021
-
Abstract
- Stable crystalline structures of confined water can be different from bulk ice. In Paper I [T. Yagasaki et al., J. Chem. Phys. 151, 064702 (2019)] of this study, it was shown, using molecular dynamics (MD) simulations, that a zeolite-like ice structure forms in nanobrushes consisting of (6,6) carbon nanotubes (CNTs) when the CNTs are located in a triangle arrangement. The melting temperature of the zeolite-like ice structure is much higher than the melting temperature of ice I<subscript>h</subscript> when the distance between the surfaces of CNTs is ∼0.94 nm, which is the best spacing for the bilayer structure of water. In this paper, we perform MD simulations of nanobrushes of CNTs that are different from (6,6) CNTs in radius. Several new porous ice structures form spontaneously in the MD simulations. A stable porous ice forms when the radius of its cavities matches the radius of the CNTs well. All cylindrical porous ice structures found in this study can be decomposed into a small number of structural blocks. We provide a new protocol to classify cylindrical porous ice crystals on the basis of this decomposition. [ABSTRACT FROM AUTHOR]
- Subjects :
- ICE crystals
ICE
CARBON nanotubes
CRYSTAL structure
MOLECULAR dynamics
CARBON
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 154
- Issue :
- 9
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 149128804
- Full Text :
- https://doi.org/10.1063/5.0044300