【摘要】 对计算化学势的Widom测试粒子方法进行了改进.采用改进后的Widom测试粒子方法和周期边界流体系统的压力算法,研究开放系统的化学势随压强的变化,给出了具体的函数关系,并证明了其正确性.在此基础上,通过巨正则蒙特卡罗模拟,仔细地分析了化学势对模拟计算单壁碳纳米管储氢的影响.计算结果表明,化学势的偏差对模拟计算单壁碳纳米管储氢有着非常显著的影响.更多还原

【Abstract】 Widom test particle method is perfected firstly for calculating chemical potential.And then,the computing method of pressure for fluid systems with periodic boundary conditions is adopted to investigate the relation between chemical potential and bulk pressure in an open system.The chemical potential as a function of the bulk pressure is presented,and its correctness is proved.Based on these,the influence of chemical potential on computer simulation of hydrogen storage in single-walled carbon nanotubes(SWCNTs) is analyzed in detail by the grand canonical Monte Carlo simulations.Our computational results show that the influence of chemical potential with little difference on computer simulation of hydrogen storage in SWCNTs is very remarkable.更多还原