A DFT study on the initial stage of thermal degradation of Poly(methyl methacrylate)/carbon nanotube system

作者：Minisini Benoit^*; Vathonne Emerson; Chivas Joly Carine; Lopez Cuesta Jose Marie

来源：Journal of Molecular Modeling, 2013, 19(2): 623-629.

DOI：10.1007/s00894-012-1584-z

• Bond dissociation energy
• Carbon nanotubes
• DFT
• PMMA
• Thermal degradation

DFT calculations, with VWN exchange correlation functional and double numeric basis set, were used to evaluate the energies required for the scission reactions taking place in the initial stage of the thermal degradation of Poly(methyl methacrylate) (PMMA) in the presence of a carbon nanotube (CNT). Side group and main chain scissions were investigated. The results averaged from five configurations of pure PMMA (DP = 5) were used as references and compared to the results obtained for the five same configurations of PMMA grafted on three carbon nanotubes of similar diameter (1.49 nm). The bond dissociation energies (BDE) of main chain scission evaluated for grafted PMMA was 4 % less endothermic than for pure PMMA. These results seemed independent of the tested chirality (11,11); (12,10) and (16,5) of the carbon nanotubes. Comparisons with the BDE of the weakest bonds due to intrinsic defaults (head to head and unsaturated end chain) were performed.

• 出版日期2013-2