First principle modeling and simulation of hydrogen interaction with carbon nanotubes
The 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 st...
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| Format: | Thesis |
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2008
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| Online Access: | https://hdl.handle.net/10356/6327 |
| _version_ | 1811684214286843904 |
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| author | Ren, Yunxia |
| author2 | Liew Kim Meow |
| author_facet | Liew Kim Meow Ren, Yunxia |
| author_sort | Ren, Yunxia |
| collection | NTU |
| description | The 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. |
| first_indexed | 2024-10-01T04:25:04Z |
| format | Thesis |
| id | ntu-10356/6327 |
| institution | Nanyang Technological University |
| last_indexed | 2024-10-01T04:25:04Z |
| publishDate | 2008 |
| record_format | dspace |
| spelling | ntu-10356/63272023-03-11T17:50:51Z First principle modeling and simulation of hydrogen interaction with carbon nanotubes Ren, Yunxia Liew Kim Meow Ng Teng Yong School of Mechanical and Aerospace Engineering DRNTU::Engineering::Nanotechnology The 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. DOCTOR OF PHILOSOPHY (MAE) 2008-09-17T11:12:02Z 2008-09-17T11:12:02Z 2006 2006 Thesis Ren, Y. X. (2006). First principle modeling and simulation of hydrogen interaction with carbon nanotubes. Doctoral thesis, Nanyang Technological University, Singapore. https://hdl.handle.net/10356/6327 10.32657/10356/6327 Nanyang Technological University application/pdf |
| spellingShingle | DRNTU::Engineering::Nanotechnology Ren, Yunxia First principle modeling and simulation of hydrogen interaction with carbon nanotubes |
| title | First principle modeling and simulation of hydrogen interaction with carbon nanotubes |
| title_full | First principle modeling and simulation of hydrogen interaction with carbon nanotubes |
| title_fullStr | First principle modeling and simulation of hydrogen interaction with carbon nanotubes |
| title_full_unstemmed | First principle modeling and simulation of hydrogen interaction with carbon nanotubes |
| title_short | First principle modeling and simulation of hydrogen interaction with carbon nanotubes |
| title_sort | first principle modeling and simulation of hydrogen interaction with carbon nanotubes |
| topic | DRNTU::Engineering::Nanotechnology |
| url | https://hdl.handle.net/10356/6327 |
| work_keys_str_mv | AT renyunxia firstprinciplemodelingandsimulationofhydrogeninteractionwithcarbonnanotubes |