GULP Simulation Of Hydrogen Storage In Single-walled Carbon Nanotubes

The rapid development of the world economy led to a worldwide energyshortage. Because the widely used fossil fuels are limited and polluting, developingclean and renewable energy is urgent. Hydrogen, because of its clean, efficient, safeand sustain, is considered as one of the most promising energy in21st century. Thekeys of Hydrogen utilization are hydrogen storage and production. Carbonnanotubes, as a new type of hydrogen storage materials developed in recent years,induce widespread attention because of its low density and high specific surfacearea.In this paper, the grand canonical Monte Carlo module of GULP is used to numericalsimulate the process of hydrogen adsorption in single-walled carbon nanotubes. During thesimulation, the interaction potential between hydrogen molecules and carbon atoms istreated as Lennard-Jones(LJ) potential as well as the potential between hydrogenmolecules. Periodic boundary conditions is used in the GULP simulation box. Theprobability of generation, move and delete process is set equally. The dimensionlessmethod is used to simplify the simulation.In this paper, the adsorption capacities under different temperatures, pressures anddiameters are simulated. The adsorption isotherm, radial distribution of hydrogen in carbonnanotubes, the3D structure of hydrogen distribution as well as the pattern diagram on zdirection are obtained. The extremum of hydrogen adsorption in single-walled carbonnanotube is discussed. By analyzing the relative position of the radial distribution, one cangain some adsorption theory of the hydrogen adsorption in SWNT, the results show thatsingle-walled carbon nanotubes have a certain capacity of hydrogen adsorption, especiallyunder high pressure and low temperature conditions. Finally, based on the recent results,the paper is been summarized some improving methods and are provided a direction andguidance of the further work.