Molecular dynamics simulation on the effect of the distance between SWCNTs for short polymers diffusion among single wall carbon nanotubes
| Autor: | Jun-yin Li, Yan-zhen Sheng, Xin-ting Zhao, Miao Sun, Hua Yang |
|---|---|
| Rok vydání: | 2014 |
| Předmět: |
chemistry.chemical_classification
Work (thermodynamics) Materials science General Computer Science Diffusion General Physics and Astronomy General Chemistry Polymer Carbon nanotube law.invention Condensed Matter::Materials Science Computational Mathematics Molecular dynamics chemistry Mechanics of Materials Chemical physics law Physics::Atomic and Molecular Clusters Exponent General Materials Science Composite material Anisotropy Scaling |
| Zdroj: | Computational Materials Science. 95:446-450 |
| ISSN: | 0927-0256 |
| DOI: | 10.1016/j.commatsci.2014.08.009 |
| Popis: | In this work, we simulated the diffusion of polymers with different length (N) among single wall carbon nanotubes (SWCNTs) by using molecular dynamics (MD) simulation. The scaling relation between the diffusion coefficient (D) and the chain length (N) was investigated. The effect of the distance between SWCNTs on the scaling relation was also discussed. The polymers diffusion follows D ∝ N−1.14±0.03 among the SWCNTs with large distance. On the other hand, the scaling is D ∝ N−1.90±0.09 when polymers are among the SWCNTs with small distance. The exponent in the scaling relation increases with the distance between SWCNTs decreasing. Moreover the diffusion shows anisotropy in our simulations. |
| Databáze: | OpenAIRE |
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