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A Feasibility Study in Fuel Cell Hydrogen Storage Capacity Increase Using Carbon Nanotubes Technology and Molecular Dynamics Simulation

Sabouri, Moslem | 2009

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 39992 (45)
  4. University: Sharif University of Technology
  5. Department: Aerospace Engineering
  6. Advisor(s): Darbandi, Masoud
  7. Abstract:
  8. Hydrogen fuel cell is one important choice to supply energy for vehicles in near future. The lack of a safe but inexpensive technology to store hydrogen in a vehicle tank is a serious challenge to commercialize the application of fuel cells. Past experiments have shown that carbon nanostructures, especially single walled carbon nanotubes, have considerable capacity to boost up hydrogen storage. Therefore, many studies have been performed to investigate the possibility of higher hydrogen storage capability using nanostructures for the past decade. Molecular dynamics method which is considered as one of the most important tools in studying nanostructures has shown vast applications in these studies. This method is based on the simulation of motion of atoms due to the intermolecular and external forces benefiting from the laws of classical mechanics. In this thesis we used the method of molecular dynamics to simulate the hydrogen storage in different bundles of carbon nanotubes. We implemented the Nose-Hoover thermostat to control the temperature. We included the effects of curvature of nanotube surface in the calculation of parameters of interaction between hydrogen atoms and nanotube. We have considered three gas temperatures and two gas compressions to model the environmental conditions. Based on the achieved results, we express the hydrogen storage capacity as a function of distance from the nanotubes surface. The results show that the density of hydrogen increases significantly in some regions close to nanotubes. This increase is more pronounced at lower temperatures. On the other hand, the results show that the repulsive forces appearing in low interatomic distances would cause some other regions with almost no hydrogen molecule appearance. As a result, a considerable increase in hydrogen storage capacity can be achieved only in very low temperatures
  9. Keywords:
  10. Carbon Nanotubes ; Hydrogen Storage ; Fuel Cell ; Molecular Dynamics

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