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Simulations de dynamique moléculaire basée sur l’outil de calcul ReaxFF pour l’étude du mécanisme de décomposition par oxydation du HFO-1336mzz(Z).

A ReaxFF-based molecular dynamics study of the oxidation decomposition mechanism of HFO-1336mzz(Z).

Auteurs : HUO E., LIU C., XU X., et al.

Type d'article : Article, Article de la RIF

Résumé

The oxidation decomposition mechanism of HFO-1336mzz(Z) were studied by ReaxFF simulations. The initial oxidation dissociation reactions of HFO-1336mzz(Z) can be divided into two types: thermal decomposition of HFO-1336mzz(Z) and the collision of O2 with HFO-1336mzz(Z). Most of the latter reactions are more likely to occur than the former ones. By comparing the energy barriers of initiation pathways, the pathway 2 and pathway 3 which involve the collision of CC bonds with O2 molecules are main reaction pathways and the energy barriers of these reactions are 153.3 and 135.3?kJ mol-1, respectively. HF, COF2 and CO2 are main products and the formation pathways of these products are observed from ReaxFF MD simulations. The main small radicals CF3, F, O, COF and COF3 play an important role in the oxidation decomposition of HFO-1336mzz(Z) because they can promote the decomposition of molecules and radicals and the formation of main products.

Documents disponibles

Format PDF

Pages : 249-258

Disponible

  • Prix public

    20 €

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    Gratuit

* meilleur tarif applicable selon le type d'adhésion (voir le détail des avantages des adhésions individuelles et collectives)

Détails

  • Titre original : A ReaxFF-based molecular dynamics study of the oxidation decomposition mechanism of HFO-1336mzz(Z).
  • Identifiant de la fiche : 30025136
  • Langues : Anglais
  • Source : International Journal of Refrigeration - Revue Internationale du Froid - vol. 93
  • Date d'édition : 09/2018
  • DOI : http://dx.doi.org/10.1016/j.ijrefrig.2018.06.019

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