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首页> 外文期刊>The Journal of Chemical Physics >Effect of curvature and chiraiity for hydrogen storage in single-waSEed carbon nanotubes:A Combined ab initio and Monte Carlo investigation
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Effect of curvature and chiraiity for hydrogen storage in single-waSEed carbon nanotubes:A Combined ab initio and Monte Carlo investigation

机译：单壁碳纳米管中曲率和手性对储氢的影响：从头算和蒙特卡洛研究的结合

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摘要

Combined ab initio and grand canonical Monte Carlo simulations have been performed to investigate the dependence of hydrogen storage in single-walled carbon nanotubes(SWCNTs)on both tube curvature and chiraiity.The ab initio calculations at the density functional level of theory can provide useful information about the nature of hydrogen adsorption in SWCNT selected sites and the binding under different curvatures and chiralities of the tube walls.Further to this,the grand canonical Monte Carlo atomistic simulation technique can model large-scale nanotube systems with different curvature and chiralities and reproduce their storage capacity by calculating the weight percentage of the adsorbed material(gravimetric density)under thermodynamic conditions of interest.The author's results have shown that with both computational techniques,the nanotube's curvature plays an important role in the storage process while the chiraiity of the tube plays none.
机译：结合了从头算和大范式蒙特卡洛模拟，研究了单壁碳纳米管（SWCNT）中储氢量对管曲率和手性的依赖性。在密度泛函理论上从头算的计算可以提供有用的信息关于碳纳米管在SWCNT选定部位的吸附性质以及在管壁的不同曲率和手性下的结合。此外，大经典的蒙特卡洛原子模拟技术可以对具有不同曲率和手性的大规模纳米管系统进行建模并重现它们。通过在感兴趣的热力学条件下计算吸附材料的重量百分比（重力密度）来计算储能能力。作者的结果表明，使用这两种计算技术，纳米管的曲率在存储过程中都起着重要作用，而管的色度则起着重要作用。没有。

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