TY - JOUR
T1 - Formation of hot ice caused by carbon nanobrushes. II. Dependency on the radius of nanotubes
AU - Matsumoto, Masakazu
AU - Yagasaki, Takuma
AU - Tanaka, Hideki
N1 - Funding Information:
This work was supported by JSPS KAKENHI Grant No. 20H05272, and the Research Center for Computational Science provided computational resources
Publisher Copyright:
© 2021 Author(s).
PY - 2021/3/7
Y1 - 2021/3/7
N2 - 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 Ih 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.
AB - 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 Ih 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.
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U2 - 10.1063/5.0044300
DO - 10.1063/5.0044300
M3 - Article
C2 - 33685157
AN - SCOPUS:85101926182
SN - 0021-9606
VL - 154
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 9
M1 - 094502
ER -