Creator:

Terzyk Artur P.

Contributor:

Gauden Piotr A., Furmaniak Sylwester, Kowalczyk Piotr

Tags:

fullerenes, C60, nanohorn, adsorption, molecular simulations

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.

Place of publishing:

Poznań

Publisher:

OWN

Date accepted:

2012.06.22

Date submitted:

2012.05.14

Date issued:

2012.06.29

Resource Type:

artykuł

Format:

application/pdf

Resource Identifier:

10.12921/cmst.2012.18.01.45-51

Language:

eng