论文部分内容阅读
采用巨正则系综蒙特卡罗方法,通过含有此方法模块的GULP软件,系统地研究了扶手椅式单壁碳纳米管在低温和常温下的储氢性能,给出了5种半径的扶手椅管在液氮温度(77K)和常温(280K)下的吸附等温线,同一管径在不同温度不同压强下氢分子在碳纳米管中的分布构型图等.对77K和280K下不同压强不同管径的碳纳米管储氢能力做了较为全面的对比分析,最后根据模拟计算的结果,对碳纳米管储氢能力的强化提出了一些建设性意见.
The giant regular canonical Monte Carlo method was used to study the hydrogen storage properties of armchair single-walled carbon nanotubes at low temperature and room temperature by using GULP software containing this method. Five kinds of armchairs The adsorption isotherm of the tube at liquid nitrogen temperature (77K) and room temperature (280K), the distribution of hydrogen molecules in carbon nanotubes at different temperatures and pressures of the same tube diameter, etc. Different pressures at 77K and 280K Diameter of carbon nanotubes to make a more comprehensive comparative analysis of hydrogen storage capacity, and finally based on the results of simulation, carbon nanotubes to strengthen the capacity of hydrogen made some constructive suggestions.