| The relation between chemical potential and bulk pressure in an open system., and the influence of chemical potential with little difference on computer simulation of hydrogen storage in SWCNTs are analyzed in detail. Firstly, we introduce three primary methods of theoretical study on hydrogen storage in CNTs: 1. Grand Canonical Monte Carlo (GCMC) method based on all kinds of interaction potentials. 2. Classical Molecular Dynamics (MD) method based on all kinds of interaction potentials. 3. Density Function Theory (DFT) based on quantum theory. Based on analyzing, we adopt Grand Canonical Monte Carlo method, the main method of studying open system.Secondly, we introduce the origin and history of Grand Canonical Monte Carlo method in simple, and then, fundamental principle and specific steps are introduced in detail. 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.we also introduce the utilization of energy resources of H2, the study evolvement of hydrogen storage in CNTs at home and abroad is summarized completely; and the primary theoretical and experimental researches are concluded.At last, we give some conclusion of the influence of chemical potential with little difference on computer simulation of hydrogen storage in SWCNTs, and direction of next work..
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