Collision Reaction Of Phenyl Modified Carbon Nanotubes Of Hydrogen And Deuterium With Double-wall Carbon Nanotubes

Carbon nanotubes have attracted considerable attention because of their unique properties and potential applications. In 1997, Dillon et al. found single-walled nanotubes have superior property of hydrogen storage. In order to make use of hydrogen as a clean and environmentally friendly energy resource, hydrogen storage in carbon nanotubes has become an active research area. Although the results reported by some experimental and theoretical groups are exciting, even to be close to or excess the goals of the Department of Energy of USA (DOE), there are many problems in the research of hydrogen storage waiting to be solved. For example, the different group reported different results and the results obtained from experimental groups and theoretical groups are still controversial. In order to solve these problems, further research efforts are required. Once the mechanisms of hydrogen storage in carbon nanotubes is thoroughly understood, the goal of using hydrogen fuel cells to drive vehicles will realize.With the exploiture of high performance computer, computational simulation plays a very important role in science and technology. It becomes the third extremely powerful tool to study physical world following experiments and theories. Computational simulation is a bridge between theory and experiment and helps us not only to understand and interpret the experiments at the microscopic level, but also to study regions which are not accessible experimentally, orwhich imply very expensive experiments. Computational simulation is a very important method to study the hydrogen storage in carbon nanotubes. There are three kind computational methods, Grand Canonical Monte Carlo (GCMC) method based on all kinds of potential functions, Quantum Molecular dynamics (QM) based on density functional theory (DFT) and Molecular Dynamics Simulations (MDS) based on empirical potential functions.We have studied the hydrogen storage of carbon nanotubes decorated by benzene moieties, and collisional reactions ofdeuterium and double-walled nanotubes...