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Lattice Dynamical Simulation of Guest-Host Interaction in N2 Clathrate Hydrate |
| LIU Zheng-Bo, DONG Shun-Le, WANG Lin |
| Department of Physics, Ocean University of China, Qingdao 266100 |
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| Cite this article: |
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LIU Zheng-Bo, DONG Shun-Le, WANG Lin 2008 Chin. Phys. Lett. 25 2680-2682 |
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Abstract We perform the lattice dynamical simulation studies of hydrate host lattice interacting with Xe, Ar, and N2 atoms/molecules. The calculated results show that the well-defined peaks (2.0meV and 3.8meV) and another peak (6.2meV) are assigned to the vibrations of N2 molecules in large and small cages, respectively. It is confirmed that the double N2 molecule occupancies of large cage lead to filling of the mode gap between the small cage and the large cage.
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| Keywords:
83.10.Rs
82.75.-z
91.50.Hc
63.20.D-
63.20.-e
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Received: 12 March 2008
Published: 26 June 2008
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| PACS: |
83.10.Rs
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(Computer simulation of molecular and particle dynamics)
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82.75.-z
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(Molecular sieves, zeolites, clathrates, and other complex solids)
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91.50.Hc
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(Gas and hydrate systems)
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63.20.D-
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(Phonon states and bands, normal modes, and phonon dispersion)
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63.20.-e
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(Phonons in crystal lattices)
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