Journal article
Material Storage Mechanism in Porous Nanocarbon – Comparison between Experiment and Simulation
Computational Methods in Science and Technology, Vol.18(1), pp.45-51
2012
Abstract
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.
Details
- Title
- Material Storage Mechanism in Porous Nanocarbon – Comparison between Experiment and Simulation
- Authors/Creators
- Artur TerzykPiotr GaudenSylwester FurmaniakPiotr Kowalczyk
- Publication Details
- Computational Methods in Science and Technology, Vol.18(1), pp.45-51
- Identifiers
- 991005560364707891
- Copyright
- © 2012 PCSS, Poznań
- Murdoch Affiliation
- Centre for Water, Energy and Waste
- Language
- English
- Resource Type
- Journal article
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