Density functional theory studies of hydrogen bonding vibrations in sI gas hydrates
To analyze the vibrational modes of water and methane in structure I gas hydrates, we constructed a 178-atom supercell with two small cages of type 5 ^12 and six large cages of type 5 ^12 6 ^2 . We applied the density functional theory method to simulate the vibrational spectrum and normal modes of...
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2020-01-01
|
| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/abb54c |
| _version_ | 1797750271739166720 |
|---|---|
| author | Hao-Cheng Wang Xu-Liang Zhu Jing-Wen Cao Xiao-Ling Qin Ye-Chen Yang Tian-Xiao Niu Ying-Bo Lu Peng Zhang |
| author_facet | Hao-Cheng Wang Xu-Liang Zhu Jing-Wen Cao Xiao-Ling Qin Ye-Chen Yang Tian-Xiao Niu Ying-Bo Lu Peng Zhang |
| author_sort | Hao-Cheng Wang |
| collection | DOAJ |
| description | To analyze the vibrational modes of water and methane in structure I gas hydrates, we constructed a 178-atom supercell with two small cages of type 5 ^12 and six large cages of type 5 ^12 6 ^2 . We applied the density functional theory method to simulate the vibrational spectrum and normal modes of methane hydrates. In accord with our previous studies, we confirmed that two groups of hydrogen bond (H-bond) peaks (at around 291 and 210 cm ^−1 ) in the translational bands come from two kinds of intermolecular H-bond vibrational modes. This is the first investigation of H-bond vibrations in methane hydrates. The partial modes of CH _4 were extracted. We found that the CH _4 phonons in the translational region are below 180 cm ^−1 so that the influence of methane on the H-bond is insignificant. We proposed a new method to decompose gas hydrates via direct application of terahertz radiation to the H-bonds. Herein, we confirmed that CH _4 molecules do not absorb this energy. |
| first_indexed | 2024-03-12T16:31:15Z |
| format | Article |
| id | doaj.art-2ee532736e5446efb5de7686518b26d5 |
| institution | Directory Open Access Journal |
| issn | 1367-2630 |
| language | English |
| last_indexed | 2024-03-12T16:31:15Z |
| publishDate | 2020-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | New Journal of Physics |
| spelling | doaj.art-2ee532736e5446efb5de7686518b26d52023-08-08T15:29:27ZengIOP PublishingNew Journal of Physics1367-26302020-01-0122909306610.1088/1367-2630/abb54cDensity functional theory studies of hydrogen bonding vibrations in sI gas hydratesHao-Cheng Wang0Xu-Liang Zhu1Jing-Wen Cao2Xiao-Ling Qin3Ye-Chen Yang4Tian-Xiao Niu5Ying-Bo Lu6https://orcid.org/0000-0001-7799-8751Peng Zhang7https://orcid.org/0000-0002-1099-6310School of Space Science and Physics, Shandong University , West Wenhua Road No. 180, Weihai, Shandong, 264209, People’s Republic of ChinaSchool of Space Science and Physics, Shandong University , West Wenhua Road No. 180, Weihai, Shandong, 264209, People’s Republic of ChinaSchool of Space Science and Physics, Shandong University , West Wenhua Road No. 180, Weihai, Shandong, 264209, People’s Republic of ChinaSchool of Space Science and Physics, Shandong University , West Wenhua Road No. 180, Weihai, Shandong, 264209, People’s Republic of ChinaDepartment of Physics, Southern University of Science and Technology , Xueyuan Avenue No. 1088, 518055 Shenzhen, People’s Republic of ChinaGirton College, University of Cambridge , Huntingdon Road, Cambridge, CB3 0JG, United KingdomSchool of Space Science and Physics, Shandong University , West Wenhua Road No. 180, Weihai, Shandong, 264209, People’s Republic of ChinaSchool of Space Science and Physics, Shandong University , West Wenhua Road No. 180, Weihai, Shandong, 264209, People’s Republic of ChinaTo analyze the vibrational modes of water and methane in structure I gas hydrates, we constructed a 178-atom supercell with two small cages of type 5 ^12 and six large cages of type 5 ^12 6 ^2 . We applied the density functional theory method to simulate the vibrational spectrum and normal modes of methane hydrates. In accord with our previous studies, we confirmed that two groups of hydrogen bond (H-bond) peaks (at around 291 and 210 cm ^−1 ) in the translational bands come from two kinds of intermolecular H-bond vibrational modes. This is the first investigation of H-bond vibrations in methane hydrates. The partial modes of CH _4 were extracted. We found that the CH _4 phonons in the translational region are below 180 cm ^−1 so that the influence of methane on the H-bond is insignificant. We proposed a new method to decompose gas hydrates via direct application of terahertz radiation to the H-bonds. Herein, we confirmed that CH _4 molecules do not absorb this energy.https://doi.org/10.1088/1367-2630/abb54chydrogen bondinggas hydratesphononsDFT |
| spellingShingle | Hao-Cheng Wang Xu-Liang Zhu Jing-Wen Cao Xiao-Ling Qin Ye-Chen Yang Tian-Xiao Niu Ying-Bo Lu Peng Zhang Density functional theory studies of hydrogen bonding vibrations in sI gas hydrates New Journal of Physics hydrogen bonding gas hydrates phonons DFT |
| title | Density functional theory studies of hydrogen bonding vibrations in sI gas hydrates |
| title_full | Density functional theory studies of hydrogen bonding vibrations in sI gas hydrates |
| title_fullStr | Density functional theory studies of hydrogen bonding vibrations in sI gas hydrates |
| title_full_unstemmed | Density functional theory studies of hydrogen bonding vibrations in sI gas hydrates |
| title_short | Density functional theory studies of hydrogen bonding vibrations in sI gas hydrates |
| title_sort | density functional theory studies of hydrogen bonding vibrations in si gas hydrates |
| topic | hydrogen bonding gas hydrates phonons DFT |
| url | https://doi.org/10.1088/1367-2630/abb54c |
| work_keys_str_mv | AT haochengwang densityfunctionaltheorystudiesofhydrogenbondingvibrationsinsigashydrates AT xuliangzhu densityfunctionaltheorystudiesofhydrogenbondingvibrationsinsigashydrates AT jingwencao densityfunctionaltheorystudiesofhydrogenbondingvibrationsinsigashydrates AT xiaolingqin densityfunctionaltheorystudiesofhydrogenbondingvibrationsinsigashydrates AT yechenyang densityfunctionaltheorystudiesofhydrogenbondingvibrationsinsigashydrates AT tianxiaoniu densityfunctionaltheorystudiesofhydrogenbondingvibrationsinsigashydrates AT yingbolu densityfunctionaltheorystudiesofhydrogenbondingvibrationsinsigashydrates AT pengzhang densityfunctionaltheorystudiesofhydrogenbondingvibrationsinsigashydrates |