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Molecular Dynamics Simulation of Fullerene C 60 in Ethanol Solution

✍ Scribed by Cao, Zhen; Peng, Yuxing; Li, Shu; Liu, Lei; Yan, Tianying

Book ID
121480071
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
22 KB
Volume
113
Category
Article
ISSN
1932-7447

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Molecular dynamics (MD) simulation study
Molecular dynamics (MD) simulation study of the liquid phase of small fullerene cluster (C60)7
✍ A. PiΔ…tek; A. Dawid; Z. Dendzik; Z. Gburski πŸ“‚ Article πŸ“… 2006 πŸ› Elsevier Science 🌐 English βš– 334 KB

We have simulated (MD method) the dynamics of fullerenes (C 60 ) in extremely small cluster composed of only seven C 60 molecules. The interaction is taken to be the full 60-site pairwise additive Lennard-Jones (LJ) potential, which generates both translational and anisotropic rotational motions of