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: | , , , |
|---|---|
| Format: | Journal Article |
| Published: |
Polish Academy of Sciences
2012
|
| Subjects: | |
| Online Access: | http://www.man.poznan.pl/cmst/2012/18_1/Terzyk.pdf http://hdl.handle.net/20.500.11937/12590 |
| Summary: | 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. |
|---|