dc.contributor.authorHuang, Jie
dc.contributor.authorWong, Chee How
dc.date.accessioned2018-03-16T04:14:58Z
dc.date.available2018-03-16T04:14:58Z
dc.date.issued2015
dc.identifier.citationHuang, J., & Wong, C. (2015). Hydrogen transportation properties in carbon nano-scroll investigated by using molecular dynamics simulations. Computational Materials Science, 102, 7-13.en_US
dc.identifier.issn0927-0256en_US
dc.identifier.urihttp://hdl.handle.net/10220/44574
dc.description.abstractHydrogen, 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.en_US
dc.description.sponsorshipMOE (Min. of Education, S’pore)en_US
dc.language.isoenen_US
dc.relation.ispartofseriesComputational Materials Scienceen_US
dc.rights© 2015 Elsevier B.V.en_US
dc.subjectHydrogen Transportationen_US
dc.subjectCNSen_US
dc.titleHydrogen transportation properties in carbon nano-scroll investigated by using molecular dynamics simulationsen_US
dc.typeJournal Article
dc.contributor.schoolSchool of Mechanical and Aerospace Engineeringen_US
dc.identifier.doihttp://dx.doi.org/10.1016/j.commatsci.2015.02.004


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