Abstract
Intramolecular vibrational spectra of methane in clathrate hydrate structure I were obtained by molecular dynamics simulations using the Kumagai, Kawamura, and Yokokawa (KKY) potential model that allows unconstrained atomic motions. Peak frequency shifts between the power spectra of methane molecules in large and small cages were found in the GH stretching (υ(l), υ3) modes, in contrast no frequency shifts were observed in the H-C-H bending (υ2, υ4) modes. We discuss an interaction between water and methane molecules from these frequency shifts and the GH distance depending on the cage size. An understanding of the interaction between guest and host molecules helps us to clarify the formation and dissociation processes of clathrate hydrates.
| Original language | English |
|---|---|
| Pages (from-to) | 693-701 |
| Number of pages | 9 |
| Journal | Annals of the New York Academy of Sciences |
| Volume | 912 |
| Publication status | Published - 2000 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Biochemistry, Genetics and Molecular Biology(all)
Cite this
Molecular dynamics simulations of clathrate hydrate. Intramolecular vibrations of methane. / Itoh, Hidenosuke; Kawamura, Katsuyuki.
In: Annals of the New York Academy of Sciences, Vol. 912, 2000, p. 693-701.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Molecular dynamics simulations of clathrate hydrate. Intramolecular vibrations of methane
AU - Itoh, Hidenosuke
AU - Kawamura, Katsuyuki
PY - 2000
Y1 - 2000
N2 - Intramolecular vibrational spectra of methane in clathrate hydrate structure I were obtained by molecular dynamics simulations using the Kumagai, Kawamura, and Yokokawa (KKY) potential model that allows unconstrained atomic motions. Peak frequency shifts between the power spectra of methane molecules in large and small cages were found in the GH stretching (υ(l), υ3) modes, in contrast no frequency shifts were observed in the H-C-H bending (υ2, υ4) modes. We discuss an interaction between water and methane molecules from these frequency shifts and the GH distance depending on the cage size. An understanding of the interaction between guest and host molecules helps us to clarify the formation and dissociation processes of clathrate hydrates.
AB - Intramolecular vibrational spectra of methane in clathrate hydrate structure I were obtained by molecular dynamics simulations using the Kumagai, Kawamura, and Yokokawa (KKY) potential model that allows unconstrained atomic motions. Peak frequency shifts between the power spectra of methane molecules in large and small cages were found in the GH stretching (υ(l), υ3) modes, in contrast no frequency shifts were observed in the H-C-H bending (υ2, υ4) modes. We discuss an interaction between water and methane molecules from these frequency shifts and the GH distance depending on the cage size. An understanding of the interaction between guest and host molecules helps us to clarify the formation and dissociation processes of clathrate hydrates.
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UR - http://www.scopus.com/inward/citedby.url?scp=0033940415&partnerID=8YFLogxK
M3 - Article
VL - 912
SP - 693
EP - 701
JO - Annals of the New York Academy of Sciences
JF - Annals of the New York Academy of Sciences
SN - 0077-8923
ER -