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dc.contributor.authorRen, Yunxia.en_US
dc.identifier.citationRen, Y. X. (2006). First principle modeling and simulation of hydrogen interaction with carbon nanotubes. Doctoral thesis, Nanyang Technological University, Singapore.
dc.description.abstractThe work presented in this thesis addresses the issues concerning the use of carbon nanotube as a storage media for hydrogen. The work is theoretical modeling and simula-tion based, and it attempts to make sense of vast and scattered experimental data reported in the literature with regard to the storage capacity, some so severe such that reported re-sults are unrepeatable by other groups. In the thesis, we provide the ab initio theoretical framework for describing the underlying basic mechanism governing the physisorption and chemisorption processes of hydrogen on and into carbon nanotubes. We introduce the mul-tiscale ONIOM scheme for this study, which overcomes the difficulties when using stand-alone methodologies which many researchers are currently applying. These are either too coarse and therefore unable to capture the reaction processes with low level methods, or too compute intensive when higher level methods are used.en_US
dc.rightsNanyang Technological Universityen_US
dc.titleFirst principle modeling and simulation of hydrogen interaction with carbon nanotubesen_US
dc.contributor.supervisorNg, Teng Yongen_US
dc.contributor.schoolSchool of Mechanical and Aerospace Engineeringen_US
dc.description.degreeDoctor of Philosophy (MAE)en_US
dc.contributor.supervisor2Liew, Kim Meowen_US
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