| Molecular dynamics study on the structure I helium hydrate |
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| 作者姓名： | CHENG Wei WU Hucai YE Xiaoqin HOU Hongyu |
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| 作者单位： | Key laboratory in University for Radiation Beam Technology and Materials Modification, Institute of Low Energy Nuclear Physics, Beijing Normal University, Beijing 100875, China,Key laboratory in University for Radiation Beam Technology and Materials Modification, Institute of Low Energy Nuclear Physics, Beijing Normal University, Beijing 100875, China,Key laboratory in University for Radiation Beam Technology and Materials Modification, Institute of Low Energy Nuclear Physics, Beijing Normal University, Beijing 100875, China,Key laboratory in University for Radiation Beam Technology and Materials Modification, Institute of Low Energy Nuclear Physics, Beijing Normal University, Beijing 100875, China |
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| 基金项目： | 美国国家自然科学基金，国家自然科学基金，高等学校博士学科点专项科研项目，教育部优秀青年教师资助计划 |
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| 摘 要： | A 368- water molecule structure I gas hydrate, encased by the number of helium (He) molecules ranging from two to twenty-two, are calculated by molecular dynamical simulations. The potential TIP4P (transferable intermolecular potentical with four sites) is used for water interactions and Lennard-Jones for He-He and He-water interactions. He molecules do not affect the water lattice and can stabilize the hydrate when their concentration is small. A trough signature of He encased is found at 80～90 meV in the phonon density of states. He molecules prefer to be more off-center in 51262 cages. Heavier isotope He are energetically favorable to be filled in cages.
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| 关 键 词： | molecular dynamics neutron scattering spectra helium hydrate |
Molecular dynamics study on the structure I helium hydrate |
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| CHENG Wei,WU Hucai,YE Xiaoqin,HOU Hongyu.Molecular dynamics study on the structure I helium hydrate[J].Progress in Natural Science,2004,14(11):1015-1018. |
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| Authors: | CHENG Wei WU Hucai YE Xiaoqin Hou Hongyu |
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| Institution: | Key laboratory in University for Radiation Beam Technology and Materials Modification, Institute of Low Energy Nuclear Physics, Beijing Normal University, Beijing 100875, China |
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| Abstract: | A 368- water molecule structure I gas hydrate, encased by the number of helium (He) molecules ranging from two to twenty-two, are calculated by molecular dynamical simulations. The potential TIP4P (transferable intermolecular potentical with four sites) is used for water interactions and Lennard-Jones for He-He and He-water interactions. He molecules do not affect the water lattice and can stabilize the hydrate when their concentration is small. A trough signature of He encased is found at 80～90 meV in the phonon density of states. He molecules prefer to be more off-center in 51262 cages. Heavier isotope He are energetically favorable to be filled in cages. |
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| Keywords: | molecular dynamics neutron scattering spectra helium hydrate |
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