Material Storage Mechanism in Porous Nanocarbon – Comparison between Experiment and Simulation
We present first MD simulation results of C60 adsorption inside a single-walled carbon nanohorn. The assumed carbon nanohorn model and the values of the force field parameters lead to relatively good agreement between simulation and experiment. We show that the confinement of water and ethanol insid...
| Main Authors: | , , , |
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| Format: | Journal Article |
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Polish Academy of Sciences
2012
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| Online Access: | http://www.man.poznan.pl/cmst/2012/18_1/Terzyk.pdf http://hdl.handle.net/20.500.11937/12590 |
| _version_ | 1848748116279296000 |
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| author | Terzyk, A. Gauden, P. Furmaniak, S. Kowalczyk, Piotr |
| author_facet | Terzyk, A. Gauden, P. Furmaniak, S. Kowalczyk, Piotr |
| author_sort | Terzyk, A. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We present first MD simulation results of C60 adsorption inside a single-walled carbon nanohorn. The assumed carbon nanohorn model and the values of the force field parameters lead to relatively good agreement between simulation and experiment. We show that the confinement of water and ethanol inside a carbon nanohorn strongly changes the properties of confined liquids leading to a decrease in the number of hydrogen bonds, and diffusion coefficients in comparison to bulk. The appearance of C60 inside the nanohorn leads to further decrease in diffusion coefficients of confined solvents. |
| first_indexed | 2025-11-14T06:59:55Z |
| format | Journal Article |
| id | curtin-20.500.11937-12590 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:59:55Z |
| publishDate | 2012 |
| publisher | Polish Academy of Sciences |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-125902017-02-28T01:33:50Z Material Storage Mechanism in Porous Nanocarbon – Comparison between Experiment and Simulation Terzyk, A. Gauden, P. Furmaniak, S. Kowalczyk, Piotr fullerenes nanohorn molecular simulations adsorption C60 We present first MD simulation results of C60 adsorption inside a single-walled carbon nanohorn. The assumed carbon nanohorn model and the values of the force field parameters lead to relatively good agreement between simulation and experiment. We show that the confinement of water and ethanol inside a carbon nanohorn strongly changes the properties of confined liquids leading to a decrease in the number of hydrogen bonds, and diffusion coefficients in comparison to bulk. The appearance of C60 inside the nanohorn leads to further decrease in diffusion coefficients of confined solvents. 2012 Journal Article http://hdl.handle.net/20.500.11937/12590 http://www.man.poznan.pl/cmst/2012/18_1/Terzyk.pdf Polish Academy of Sciences restricted |
| spellingShingle | fullerenes nanohorn molecular simulations adsorption C60 Terzyk, A. Gauden, P. Furmaniak, S. Kowalczyk, Piotr Material Storage Mechanism in Porous Nanocarbon – Comparison between Experiment and Simulation |
| title | Material Storage Mechanism in Porous Nanocarbon – Comparison between Experiment and Simulation |
| title_full | Material Storage Mechanism in Porous Nanocarbon – Comparison between Experiment and Simulation |
| title_fullStr | Material Storage Mechanism in Porous Nanocarbon – Comparison between Experiment and Simulation |
| title_full_unstemmed | Material Storage Mechanism in Porous Nanocarbon – Comparison between Experiment and Simulation |
| title_short | Material Storage Mechanism in Porous Nanocarbon – Comparison between Experiment and Simulation |
| title_sort | material storage mechanism in porous nanocarbon – comparison between experiment and simulation |
| topic | fullerenes nanohorn molecular simulations adsorption C60 |
| url | http://www.man.poznan.pl/cmst/2012/18_1/Terzyk.pdf http://hdl.handle.net/20.500.11937/12590 |