Phase transformation of fullerenes using molecular dynamics simulation
β Scribed by Te-Hua Fang; Win-Jin Chang
- Publisher
- Elsevier Science
- Year
- 2004
- Tongue
- English
- Weight
- 258 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0026-2692
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π SIMILAR VOLUMES
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
The mechanical properties of graphite in the forms of single graphene layer and graphite flakes (containing several graphene layers) were investigated using molecular dynamics (MD) simulation. The in-plane properties, Young's modulus, Poisson's ratio, and shear modulus, were measured, respectively,
Molecular dynamics simulations are used to study the flexibility of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). A potentiaienergy surface was constructed using spectroscopic and theoretical data. The activation barrier for the boat-to-twist-boat pseudorotation is calculated to be 0.8 kcal mol-I.