| 钻孔石墨烯用于氢气和氮气分离的分子动力学模拟 |
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| 作者姓名： | 杜怀亮 李晓毅 |
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| 作者单位： | 中国科学院研究生院材料科学与光电技术学院, 北京 100049 |
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| 基金项目： | Supported by the National Natural Science Foundation of China(21144001), and the Knowledge Innovation Program of Chinese Academy of Sciences |
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| 摘 要： | 利用分子动力学模拟方法,发现不同孔径的钻孔石墨烯对氢气和氮气有很好的分离性. 当挖去了10个碳原子,孔径为0.3725 nm时,分离效率可以达到100%. 由结果可以预见,钻孔石墨烯将会在气体分离和纯化方面有应用潜力.
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| 关 键 词： | 石墨烯 分子动力学模拟 氢气分离 |
| 收稿时间： | 2011-03-10 |
| 修稿时间： | 2011-04-19 |
Molecular dynamics simulations for separation of H2/N2 by porous graphene |
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| Authors: | DU Huai-Liang LI Xiao-Yi |
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| Institution: | College of Materials Science and Opto-electronics Technology, Graduate University, Chinese Academy of Sciences, Beijing 100049, China |
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| Abstract: | We designed a series of porous graphene by drilling different numbers of carbon atom. Molecular dynamics simulations indicate that hydrogen and nitrogen could be separated effectively by porous graphene. The selectivity of hydrogen and nitrogen achieves 100% when the pore size is 0.3725 nm with ten atoms dug. Porous graphene is expected to have potential applications in gas separation and purification. |
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| Keywords: | graphene molecular dynamics simulation hydrogen separation |
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