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

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Abstract

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.

Representation of PMMA radical oligomer and grafted carbon nanotube 

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Acknowledgments

We thank ANR “Agence Nationale de la Recherche” for its sponsorship to the NANOFEU project (2008–2011) and partners (Institut National de l’Environnement Industriel et des Risques (INERIS), Laboratoire National de Métrologie et d’Essais (LNE), Ecole des Mines d’Alès (EMA), and PlasticsEurope). B. Minisini thanks particularly Grégoire Thiery and Bruno Stefani for their help.

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Authors and Affiliations

  1. ISMANS, 44 Avenue F A Bartholdi, 72000, Le Mans, France

    Benoit Minisini & Emerson Vathonne

  2. LNE, 29 Avenue Roger Hennequin, 78197, Trappes Cedex, France

    Carine Chivas-Joly

  3. CMGD—Ecole des Mines d’Alès, 6 Avenue de Clavières, 30319, Ales Cedex, France

    José-Marie Lopez-Cuesta

Authors
  1. Benoit Minisini
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  2. Emerson Vathonne
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  3. Carine Chivas-Joly
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  4. José-Marie Lopez-Cuesta
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Correspondence to Benoit Minisini.

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Minisini, B., Vathonne, E., Chivas-Joly, C. et al. A DFT study on the initial stage of thermal degradation of Poly(methyl methacrylate)/carbon nanotube system. J Mol Model 19, 623–629 (2013). https://doi.org/10.1007/s00894-012-1584-z

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  • DOI: https://doi.org/10.1007/s00894-012-1584-z

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