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

• Autorzy: Terzyk A. P. , Gauden P. A. , Furmaniak S. , Kowalczyk P.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

fullerenes; C60; nanohorn; adsorption; molecular simulations

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2012
• Tom: Vol. 18, No. 1
• Strony: 45--51
• Opis fizyczny: Bibliogr. 22 poz., rys.

Twórcy

autor

Terzyk A. P.

autor

Gauden P. A.

autor

Furmaniak S.

autor

Kowalczyk P.

• N. Copernicus University, Department of Chemistry, Physicochemistry of Carbon Materials Research Group, Gagarin St. 7, 87-100 Toruń, Poland,

Bibliografia

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