Investigation of Fullerene Solutions by the Molecular Dynamics Method

Simulation of aqueous and carbon disulphide solutions of fullerene C 60 was performed by molecular dynamics (MD). We proposed the correlation of fullerene solubility versus the mean force potential, ΔF C60-C60 (r), obtained from the numeric experiment.

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Bibliographic Details
Published in:Fullerenes, nanotubes, and carbon nanostructures nanotubes, and carbon nanostructures, 2008-09, Vol.16 (5-6), p.555-562
Main Authors: Vanin, A. A., Piotrovskaya, E. M., Piotrovsky, L. B.
Format: Article
Language:English
Subjects:
Aggregation
Molecular dynamics
Potential of mean force
Simulation
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Summary:Simulation of aqueous and carbon disulphide solutions of fullerene C 60 was performed by molecular dynamics (MD). We proposed the correlation of fullerene solubility versus the mean force potential, ΔF C60-C60 (r), obtained from the numeric experiment.
ISSN:1536-383X
1536-4046
DOI:10.1080/15363830802286335