Material Storage Mechanism in Porous Nanocarbon – Comparison between Experiment and Simulation

Terzyk, A.; Gauden, P.; Furmaniak, S.; Kowalczyk, Piotr

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Authors

Terzyk, A.

Gauden, P.

Furmaniak, S.

Kowalczyk, Piotr

Date

2012

Type

Journal Article

Metadata

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Citation

Terzyk, Artur and Gauden, Piotr and Furmaniak, Sylwester and Kowalczyk, Piotr. 2012. Material Storage Mechanism in Porous Nanocarbon – Comparison between Experiment and Simulation. Computational Methods in Science and Technology. 18 (1): pp. 45-51.

Source Title

Computational Methods in Science and Technology

Additional URLs

http://www.man.poznan.pl/cmst/2012/18_1/Terzyk.pdf

ISSN

15050602

Remarks

URI

http://hdl.handle.net/20.500.11937/12590

Collection

Curtin Research Publications

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.