Different factors' effect on the SWNT-fluorocarbon resin interaction: A MD simulation study

作者：Xie, Jie; Xue, Qingzhong^*; Chen, Huijuan; Keller, Adrian; Dong, Mingdong

来源：Computational Materials Science, 2010, 49(1): 148-157.

DOI：10.1016/j.commatsci.2010.04.038

• Molecular dynamics simulations
• Carbon nanotube
• Fluorocarbon resins
• Interaction energy

Molecular mechanics (MM) and molecular dynamics (MD) simulations are conducted to investigate the influence of four different factors, namely temperature, chirality, radius and surface chemical modification, on the interaction between single-walled carbon nanotubes (SWNTs) and three fluorocarbon resins: PVF, PVDF, and PTFE. The results show that the interactions between the SWNTs and fluorocarbon resins are not influenced by temperature and chirality but strongly depend on the radius of SWNTs with the interactions increasing monotonously with the radius. Also the surface chemical modification on the SWNTs has a great effect on the interaction between the nanotubes and the fluorocarbon resins. Among five kinds of functional groups: methyl, amidogen, hydroxyl, -F and carboxyl, the three fluorocarbon resins can only adhere onto the SWNTs modified by methyl. The interactions between the SWNTs and the fluorocarbon resins are observed to increase with increasing functional group coverage. However, in the case for PTFE, an optimum functional group coverage is found beyond which the interactions decrease again. In addition, the ability of the PTFE to adsorb onto the methylic SWNTs is weaker than that of the other two resins due to its non-adhesive nature.

• 出版日期2010-6
• 单位中国石油大学（北京）