Structural transformation of methane hydrate from cage clathrate to filled ice
The structural, dynamical, and electronic properties of methane hydrate under pressure and at room temperature are investigated using the ab initio constant pressure molecular dynamics method. Cage structures in cubic structure I are destroyed at 4.5 GPa. After the breakdown of cage structures water...
| Published in: | The Journal of Chemical Physics |
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| Main Authors: | , |
| Format: | Article in Journal/Newspaper |
| Language: | English |
| Published: |
AIP Publishing
2003
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| Subjects: | |
| Online Access: | http://dx.doi.org/10.1063/1.1606437 https://pubs.aip.org/aip/jcp/article-pdf/119/13/6784/10850875/6784_1_online.pdf |
| Summary: | The structural, dynamical, and electronic properties of methane hydrate under pressure and at room temperature are investigated using the ab initio constant pressure molecular dynamics method. Cage structures in cubic structure I are destroyed at 4.5 GPa. After the breakdown of cage structures water molecules form a channel surrounding a chain of methane molecules prominent in MH-III. In our MH-III there exists a single peak of C-D stretching mode showing blueshift in agreement with experiment. Our study supports the existence of “filled ice” proposed by Loveday et al. [Phys. Rev. Lett. 87, 215501 (2001)]. |
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