Hydrogen transportation properties in carbon nano-scroll investigated by using molecular dynamics simulations
Hydrogen, of which the application is limited due to the difficulties in finding the ideal transportation material, has been considered the alternative for petroleum as the main energy source. With its large surface area and other extraordinary physical properties, carbon nano-scroll (CNS) has been...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2018
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| Online Access: | https://hdl.handle.net/10356/88211 http://hdl.handle.net/10220/44574 |
| _version_ | 1811683532071763968 |
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| author | Huang, Jie Wong, Chee How |
| author2 | School of Mechanical and Aerospace Engineering |
| author_facet | School of Mechanical and Aerospace Engineering Huang, Jie Wong, Chee How |
| author_sort | Huang, Jie |
| collection | NTU |
| description | Hydrogen, of which the application is limited due to the difficulties in finding the ideal transportation material, has been considered the alternative for petroleum as the main energy source. With its large surface area and other extraordinary physical properties, carbon nano-scroll (CNS) has been the focus of many researchers as the promising candidate for hydrogen storage and transportation. In this work, the transportation characteristics of hydrogen atoms through CNS have been investigated by MD simulations. We found that, by pumping the hydrogen atoms from the reservoir, more hydrogen atoms are likely to attach to the inner layer of CNS instead of leaking into the air. And the average velocity of the hydrogen atoms moving inside the CNS tube is decreasing throughout the simulation. Moreover, the CNS is observed to be slightly tilted and deformed due to the strain energy induced by the interaction between hydrogen and carbon atoms. In addition, effect of the pumping speed on the transportation properties has been studied as well. We conclude that, with greater pumping speed, the hydrogen atoms are more likely to escape into the air. Furthermore, the bigger the diameter of the CNS, the greater number of hydrogen atoms are to be absorbed and leaked as well. Lastly, the effect of the CNS length on the transportation properties has also been studied. We found that, towards the end of the simulations, cases with longer CNS exhibit higher hydrogen leak. And the average velocities of the hydrogen atoms moving in the CNS tube in these cases are also greater. |
| first_indexed | 2024-10-01T04:14:13Z |
| format | Journal Article |
| id | ntu-10356/88211 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T04:14:13Z |
| publishDate | 2018 |
| record_format | dspace |
| spelling | ntu-10356/882112020-03-07T13:19:27Z Hydrogen transportation properties in carbon nano-scroll investigated by using molecular dynamics simulations Huang, Jie Wong, Chee How School of Mechanical and Aerospace Engineering Hydrogen Transportation CNS Hydrogen, of which the application is limited due to the difficulties in finding the ideal transportation material, has been considered the alternative for petroleum as the main energy source. With its large surface area and other extraordinary physical properties, carbon nano-scroll (CNS) has been the focus of many researchers as the promising candidate for hydrogen storage and transportation. In this work, the transportation characteristics of hydrogen atoms through CNS have been investigated by MD simulations. We found that, by pumping the hydrogen atoms from the reservoir, more hydrogen atoms are likely to attach to the inner layer of CNS instead of leaking into the air. And the average velocity of the hydrogen atoms moving inside the CNS tube is decreasing throughout the simulation. Moreover, the CNS is observed to be slightly tilted and deformed due to the strain energy induced by the interaction between hydrogen and carbon atoms. In addition, effect of the pumping speed on the transportation properties has been studied as well. We conclude that, with greater pumping speed, the hydrogen atoms are more likely to escape into the air. Furthermore, the bigger the diameter of the CNS, the greater number of hydrogen atoms are to be absorbed and leaked as well. Lastly, the effect of the CNS length on the transportation properties has also been studied. We found that, towards the end of the simulations, cases with longer CNS exhibit higher hydrogen leak. And the average velocities of the hydrogen atoms moving in the CNS tube in these cases are also greater. MOE (Min. of Education, S’pore) 2018-03-16T04:14:58Z 2019-12-06T16:58:22Z 2018-03-16T04:14:58Z 2019-12-06T16:58:22Z 2015 Journal Article Huang, J., & Wong, C. (2015). Hydrogen transportation properties in carbon nano-scroll investigated by using molecular dynamics simulations. Computational Materials Science, 102, 7-13. 0927-0256 https://hdl.handle.net/10356/88211 http://hdl.handle.net/10220/44574 10.1016/j.commatsci.2015.02.004 en Computational Materials Science © 2015 Elsevier B.V. |
| spellingShingle | Hydrogen Transportation CNS Huang, Jie Wong, Chee How Hydrogen transportation properties in carbon nano-scroll investigated by using molecular dynamics simulations |
| title | Hydrogen transportation properties in carbon nano-scroll investigated by using molecular dynamics simulations |
| title_full | Hydrogen transportation properties in carbon nano-scroll investigated by using molecular dynamics simulations |
| title_fullStr | Hydrogen transportation properties in carbon nano-scroll investigated by using molecular dynamics simulations |
| title_full_unstemmed | Hydrogen transportation properties in carbon nano-scroll investigated by using molecular dynamics simulations |
| title_short | Hydrogen transportation properties in carbon nano-scroll investigated by using molecular dynamics simulations |
| title_sort | hydrogen transportation properties in carbon nano scroll investigated by using molecular dynamics simulations |
| topic | Hydrogen Transportation CNS |
| url | https://hdl.handle.net/10356/88211 http://hdl.handle.net/10220/44574 |
| work_keys_str_mv | AT huangjie hydrogentransportationpropertiesincarbonnanoscrollinvestigatedbyusingmoleculardynamicssimulations AT wongcheehow hydrogentransportationpropertiesincarbonnanoscrollinvestigatedbyusingmoleculardynamicssimulations |