Abstract
Rearrangement process of the hydrogen-bonded network of clathrate hydrate of the polar guest ethylamine is examined by the molecular dynamics simulation. The hydrogen-bonded network rearrangements with reorientation of water or migration of water are observed in the 10 ns trajectories and analyzed in term of a representative connectivity pattern of a time zone longer than a time scale of vibrational motion of molecules. The most frequent rearrangement is the reorientation of single water molecule rotating 180° around its twofold axis in the network unlike Bjerrum's picture of molecular rotation in ice. Migration of water in the host lattice rarely occurs and very long time (several hundred pico second) is required to complete the rearrangement process since cooperative reorientation of many neighboring water is necessarily accompanied. The correlation of reorientational motion of water appears to decay not with the Debye type but rather with a power-law behavior.
| Original language | English |
|---|---|
| Pages (from-to) | 151-165 |
| Number of pages | 15 |
| Journal | Molecular Simulation |
| Volume | 16 |
| Issue number | 1-3 |
| Publication status | Published - 1996 |
| Externally published | Yes |
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Keywords
- Clathrate hydrates
- Hydrogen-bonded network
- Polar guest
- Rearrangement
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Rearrangement of the hydrogen-bonded network of the clathrate hydrates encaging polar guest. / Koga, Kenichiro; Tanaka, Hideki; Nakanishi, Koichiro.
In: Molecular Simulation, Vol. 16, No. 1-3, 1996, p. 151-165.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Rearrangement of the hydrogen-bonded network of the clathrate hydrates encaging polar guest
AU - Koga, Kenichiro
AU - Tanaka, Hideki
AU - Nakanishi, Koichiro
PY - 1996
Y1 - 1996
N2 - Rearrangement process of the hydrogen-bonded network of clathrate hydrate of the polar guest ethylamine is examined by the molecular dynamics simulation. The hydrogen-bonded network rearrangements with reorientation of water or migration of water are observed in the 10 ns trajectories and analyzed in term of a representative connectivity pattern of a time zone longer than a time scale of vibrational motion of molecules. The most frequent rearrangement is the reorientation of single water molecule rotating 180° around its twofold axis in the network unlike Bjerrum's picture of molecular rotation in ice. Migration of water in the host lattice rarely occurs and very long time (several hundred pico second) is required to complete the rearrangement process since cooperative reorientation of many neighboring water is necessarily accompanied. The correlation of reorientational motion of water appears to decay not with the Debye type but rather with a power-law behavior.
AB - Rearrangement process of the hydrogen-bonded network of clathrate hydrate of the polar guest ethylamine is examined by the molecular dynamics simulation. The hydrogen-bonded network rearrangements with reorientation of water or migration of water are observed in the 10 ns trajectories and analyzed in term of a representative connectivity pattern of a time zone longer than a time scale of vibrational motion of molecules. The most frequent rearrangement is the reorientation of single water molecule rotating 180° around its twofold axis in the network unlike Bjerrum's picture of molecular rotation in ice. Migration of water in the host lattice rarely occurs and very long time (several hundred pico second) is required to complete the rearrangement process since cooperative reorientation of many neighboring water is necessarily accompanied. The correlation of reorientational motion of water appears to decay not with the Debye type but rather with a power-law behavior.
KW - Clathrate hydrates
KW - Hydrogen-bonded network
KW - Polar guest
KW - Rearrangement
UR - http://www.scopus.com/inward/record.url?scp=1842559269&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=1842559269&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:1842559269
VL - 16
SP - 151
EP - 165
JO - Molecular Simulation
JF - Molecular Simulation
SN - 0892-7022
IS - 1-3
ER -