| Molecular dynamics study onthe structure I xenon hydrate |
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| 作者姓名： | CHENG Wei ZHOU Hongyu & REN Shangfen . Key Laboratory of University for Radiation Beam Technology and Materials Modification Institute of Low Energy Nuclear Physics Beijing Normal University Beijing China . |
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| 作者单位： | CHENG Wei1，ZHOU Hongyu1 & REN Shangfen2 1. Key Laboratory of University for Radiation Beam Technology and Materials Modification，Institute of Low Energy Nuclear Physics，Beijing Normal University，Beijing 100875，China; 2. Department of Physics，Illinois State University，Normal，IL 61790-4560，USA |
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| 摘 要： | Gas hydrates (GHs) are multi-component crystalline compounds with structures consisting of water molecules and encasing gas molecules1]. There are three types of natural GHs, called structure I, structure II and structure H.2]. Simple gases such as methane, xenon (Xe), etc. are hydrophobic and can be trapped into water cages to form structure I GHs2]. It is found that Xe are present in the samples from hydrate ridge, Cascadia Margin3]. Xe hy-drate is especially suited for study of X…
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Molecular dynamics study on the structure I xenon hydrate |
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| CHENG Wei,ZHOU Hongyu & REN Shangfen . Key Laboratory of University for Radiation Beam Technology and Materials Modification,Institute of Low Energy Nuclear Physics,Beijing Normal University,Beijing ,China, ..Molecular dynamics study onthe structure I xenon hydrate[J].Chinese Science Bulletin,2005,50(8). |
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| Authors: | CHENG Wei ZHOU Hongyu & REN Shangfen Key Laboratory of University for Radiation Beam Technology and Materials Modification |
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| Institution: | CHENG Wei1,ZHOU Hongyu1 & REN Shangfen2 1. Key Laboratory of University for Radiation Beam Technology and Materials Modification,Institute of Low Energy Nuclear Physics,Beijing Normal University,Beijing 100875,China, 2. Department of Physics,Illinois State University,Normal,IL 61790-4560,USA |
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| Abstract: | A 368 water molecule structure I gas hydrate encased with 22 xenon molecules have been calculated by molecular dynamical simulations. The potential TIP4P was used for water interactions and Lennard-Jones for Xe-Xe and Xe-water interactions. There is a flat region and a local mininum between 75.0 and 100 K in the potential energy curve. Glassy phase transition for Xe hydrate is predicted in this region by analyzing anomalous heat capacity, phonon density of states, and radial distribution functions. |
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| Keywords: | Xe hydrate neutron scattering phase transitions heat capacity |
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