Abstract
We report ordered structures of water in carbon nanotubes that are different from previously found n-gonal ice nanotubes and may be called filled ice nanotubes. Spontaneous formation of the filled ice nanotubes is observed in molecular dynamics (MD) simulations of water at fixed densities and a fixed temperature. Outer layers of filled ice nanotubes are characterized by a roll-up vector (n, m) while inner files of molecules do not have definite ordered structures. With this notation the filled ice nanotubes are of the (6, 0), (7, 0), (8, 0) and (8, 1) types, the last of which has a helical structure in its outer layer whereas the outer layers of the first three have the same achiral structures as the n-gonal ice nanotubes. Structure analysis is done for their hydrogen-bond networks and average dipole moments.
| Original language | English |
|---|---|
| Pages (from-to) | 127-132 |
| Number of pages | 6 |
| Journal | Molecular Simulation |
| Volume | 33 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - Jan 2007 |
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Keywords
- Ice
- Nanotube
- Simulation
- Water
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Structures of filled ice nanotubes inside carbon nanotubes. / Takaiwa, D.; Koga, Kenichiro; Tanaka, Hideki.
In: Molecular Simulation, Vol. 33, No. 1-2, 01.2007, p. 127-132.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Structures of filled ice nanotubes inside carbon nanotubes
AU - Takaiwa, D.
AU - Koga, Kenichiro
AU - Tanaka, Hideki
PY - 2007/1
Y1 - 2007/1
N2 - We report ordered structures of water in carbon nanotubes that are different from previously found n-gonal ice nanotubes and may be called filled ice nanotubes. Spontaneous formation of the filled ice nanotubes is observed in molecular dynamics (MD) simulations of water at fixed densities and a fixed temperature. Outer layers of filled ice nanotubes are characterized by a roll-up vector (n, m) while inner files of molecules do not have definite ordered structures. With this notation the filled ice nanotubes are of the (6, 0), (7, 0), (8, 0) and (8, 1) types, the last of which has a helical structure in its outer layer whereas the outer layers of the first three have the same achiral structures as the n-gonal ice nanotubes. Structure analysis is done for their hydrogen-bond networks and average dipole moments.
AB - We report ordered structures of water in carbon nanotubes that are different from previously found n-gonal ice nanotubes and may be called filled ice nanotubes. Spontaneous formation of the filled ice nanotubes is observed in molecular dynamics (MD) simulations of water at fixed densities and a fixed temperature. Outer layers of filled ice nanotubes are characterized by a roll-up vector (n, m) while inner files of molecules do not have definite ordered structures. With this notation the filled ice nanotubes are of the (6, 0), (7, 0), (8, 0) and (8, 1) types, the last of which has a helical structure in its outer layer whereas the outer layers of the first three have the same achiral structures as the n-gonal ice nanotubes. Structure analysis is done for their hydrogen-bond networks and average dipole moments.
KW - Ice
KW - Nanotube
KW - Simulation
KW - Water
UR - http://www.scopus.com/inward/record.url?scp=33947381007&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33947381007&partnerID=8YFLogxK
U2 - 10.1080/08927020601059893
DO - 10.1080/08927020601059893
M3 - Article
AN - SCOPUS:33947381007
VL - 33
SP - 127
EP - 132
JO - Molecular Simulation
JF - Molecular Simulation
SN - 0892-7022
IS - 1-2
ER -