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运用巨正则Monte Carlo方法, 模拟了H2在自由扩散状态下及碳纳米管吸附状态下的分布, 对H2的自由扩散和吸附状态进行了对比研究. 研究表明: 77 K和2 MPa下, (30, 30)扶手椅型碳纳米管质量储氢密度为3.74%, 77 K和10 MPa下, 质量储氢密度为7.4%. 吸附状态的H2分子主要汇聚在碳纳米管内外两个壁面.
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关键词:
- 储氢 /
- 碳纳米管 /
- 巨正则Monte Carlo
The Monte Carlo method of grand canonical ensemble is used to simulate the adsorption process of hydrogen storage in carbon nanotube. Results show that the hydrogen storage capacity of (30,30) armchair carbon nanotubes is 3.74 wt% at 77 K and 2 MPa and at 77 K 7.4 wt% and 10 MPa. H2 molecules are distributed mainly at the surface of carbon nanotube.







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