Calculated Simulation Of Hydrogen Adsorption On Single-walled Carbon Nanotubes At The Low And Normal Temperatures

Nowadays, the consumption of energy is increasing day by day and the large scale miningof fossil fuels led to reduce the current energy little by little. This brought the increasinglyserious environmental problems after using these fossil fuels. Because of this, we urgently needrenewable and clean energies beyond fossil energy. Hydrogen is just such a kind of ideal energy.It’s complete industrial chain included hydrogen preparation, purification, storage andtransportation while storage is the most important step. SWNT has a lot of potential in the fieldof energy and gas storage due to its unique interspace structure. The discovery of SWNT raised anew hot wave of the hydrogen storage research.In this paper, we used the GULP software which contains Grand Canonical Monte Carlosimulation to study the hydrogen storage properties on single-walled carbon nanotubes witharmchair type at the low and normal temperatures. During the simulation, the hydrogenmolecules and carbon atoms are regarded as spherical particles and the carbon atoms are set intoa fixed location. The interaction potential between carbon atoms and carbon atoms is ignored,while the interaction potential between hydrogen molecules and carbon atoms is treated asLennard-Jones (LJ) potential as well as the potential between hydrogen molecules. Periodicboundary condition is used in the Z axis of simulation box. The probability of generation, moveand deletion process is set to be equal. Meanwhile, the dimensionless method is used to simplifythe simulation.The hydrogen adsorption capacities under different pressures with five kinds of radius ofSWNT are obtained in this paper. A subsequent of further study on hydrogen physisorption ismade under different pressures and with different diameters of SWNT to show comparisonbetween the temperatures of77K and280K. The3D structure of hydrogen distribution andprojection drawing on XY Plane in SWNT as well as the radial distribution of hydrogen areshowed together. We also obtain the hydrogen adsorption result in SWNT with defects atdifferent temperatures. In addition, a simple simulation has been conducted to obtain themethane adsorption capacities in SWNT at the end of this paper. Eventually, the paper summarized all the results we had got and provided some constructivesuggestions about how to improve the adsorption capacity of SWNT in the future. This may beuseful for further research.