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Mécanisme de pyrolyse du HFO-1234yf avec du R32 par la méthode ReaxFF MD et DFT.

Pyrolysis mechanism of HFO-1234yf with R32 by ReaxFF MD and DFT method.

Auteurs : PU Y., LIU C., LI Q., et al.

Type d'article : Article, Article de la RIF

Résumé

The pyrolysis mechanism of pure HFO-1234yf and R32 is investigated by ReaxFF molecular dynamics simulation(MD) and density function theory (DFT) calculation. There are 15 initiation reaction pathways observed in the process of pyrolysis. The pyrolysis processes of mixed working fluid (HFO-1234yf/R32) are carried out at different temperatures and different ratios of mixture. The results show that R32 can restrain the decomposition of HFO-1234yf at 2600?K–2800?K and promote one of HFO-1234yf after 3000?K. This is also demonstrated by the kinetic analysis. The radical CHF2 from the decomposition of R32 plays a significant role and can obviously decrease the energy barrier of all the decomposition pathways of HFO-1234yf after 3000?K based on the analysis of DFT. HF is the dominant product in the all pyrolysis processes. In the mixture, R32 slows down the formation of HF at 2600 K–3100?K, but increase the quantity of HF at 3200–3500?K.

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Format PDF

Pages : 82-91

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    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 : Pyrolysis mechanism of HFO-1234yf with R32 by ReaxFF MD and DFT method.
  • Identifiant de la fiche : 30027175
  • Langues : Anglais
  • Sujet : Alternatives aux HFC
  • Source : International Journal of Refrigeration - Revue Internationale du Froid - vol. 109
  • Date d'édition : 01/2020
  • DOI : http://dx.doi.org/10.1016/j.ijrefrig.2019.09.020

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