The Influence Of Chemical Potential On The Computer Simulation Of Hydrogen Storage In Carbon Nanotubes

The importance of hydrogen energy's usage, the methods of hydrogen storage and the carbon nanotubes' discovery are firstly introduced in this paper. Hydrogen is considered to be a new perfect energy source because it is clean and abundantly reserved.Secondly, we introduce the carbon nanotubes' configuration, characterization, and adsorption mechanism in details. The results obtained by analyzing the carbon nanotubes' surface character and hole structure indicate that carbon nanotubles (CNTs) is a good material for hydrogen storage.Afterward, since 1997 the theoretical and experimental researches of hydrogen storage in CNTs are reviewed. Comparing the existing results we found that there were definite discrepancies: And then, we present a grand canonical Monte Carlo (GCMC) method for simulation hydrogen physisorption in CNTs.Since the chemical potential μ is an important parameter in the GCMC method we firstly adopt Lennard-Jones potential model and Widom test particle method to calculate the relation formulation of chemical potential and pressure in the NEV ensembles. Then we simulate the physisorption process of hydrogen storage in different single-walled carbon nanotubes under different pressures at 293K by GCMS method. And then, we investigate the relationship of the capacity of hydrogen physisorbed in single-walled carbon nanotubes with pressure and tube radius. Our results show that the capacity of hydrogen physisorbed in single-walled carbon nanotubes increases as the pressure and tube radius increase.At last, we summarize the text and proposed the next work.