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Nanomechanics and modelling of hydrogen stored carbon nanotubes under compression for PEM fuel cell applications

机译：PEM燃料电池应用压缩下纳米储氢碳纳米管的纳米力学和建模

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Compressive strength of single walled carbon nanotubes (SWCNTs) filled with hydrogen molecules is analysed in this work utilising molecular dynamics simulation. Understanding mechanical characteristics of SWCNTs with hydrogen interactions are urgently important for providing solid groundwork to design robust and effective on-board hydrogen storage systems for proton exchange membrane fuel cell (PEMFC). This study analyses impact of SWNCTs' geometry, weight percentage of hydrogen storage, temperature variation and vacancy defects. It is obtained that effect of hydrogen storage increases compressive resistance of SWCNTs. Furthermore, temperature increase and presence of defects negatively impacts compressive strength of SWCNTs. The compressive resistance of hydrogen stored SWCNTs were also found to depend on inter-molecular spacing of hydrogen molecules. It is expected that this work could provide important fundamentals in understanding mechanical behaviour of hydrogen stored SWNCTs subjected to compression that could assist in the development of effective on-board hydrogen storage systems for fuel cells. (C) 2018 Elsevier B.V. All rights reserved.
机译：利用分子动力学模拟，分析了填充有氢分子的单壁碳纳米管（SWCNTs）的抗压强度。理解具有氢相互作用的SWCNT的机械特性对于为质子交换膜燃料电池（PEMFC）设计坚固且有效的储氢系统来说是迫切重要的。本研究分析了SWNCTS几何形状，储氢，温度变化和空位缺陷的重量百分比的影响。获得储氢的效果增加了SWCNT的抗压性。此外，温度升高和存在缺陷对SWCNT的抗压强度产生负面影响。还发现储氢SWCNT的抗压性以取决于氢分子的分子间距。预计这项工作可以提供重要的基本面，以了解储氢SWNCT的机械行为，可以帮助开发用于燃料电池的有效的储氢系统。 （c）2018 Elsevier B.v.保留所有权利。

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