| Molecular dynamics study onthe structure I xenon hydrate |
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| 引用本文： | 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. Molecular dynamics study onthe structure I xenon hydrate[J]. 科学通报(英文版), 2005, 50(8) |
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| 作者姓名： | 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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| 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 molecules[1]. 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 GHs[2]. It is found that Xe are present in the samples from hydrate ridge, Cascadia Margin[3]. 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. Molecular dynamics study on the 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 Materials Modification |
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| Affiliation: | 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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