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Document IIF

Détermination de l’équilibre liquide-vapeur de l’éthylène, du R1132a, du R1132(E) et du R1123 par simulation moléculaire.

Molecular simulation for liquid vapour equilibria of ethylene,R1132a, R1132(E) and R1123.

Numéro : 1006

Auteurs : KONDOU C., OKUMURA T., MIURA T., LIU Y.

Résumé

Molecular dynamic simulation is a powerful tool to predict various physical properties of new refrigerants, especially for un-synthesized new substances and for very low-temperature conditions that are difficult to experiment with. To improve the simulation accuracy for olefin-group-refrigerants with very low global warming potentials, non-bonded force field parameters of atoms adjacent to an unsaturated bonding are carefully validated with the measured properties and a quantum chemistry calculation in this study. The prediction results of the liquid-vapor equilibrium system of ethylene and its derivatives (CH2=CH2, CH2=CF2, trans-CHF=CHF, CHF=CF2) are compared between a well-known general force field OPLS-AA/L and a modified. Those parameters presented by Raabe (2012) are rather closer to the modified one. With the modified non-bonded force field parameters, consistency in the prediction results of saturated liquid-vapor densities, saturation pressure, and surface tension is improved; however, intermolecular interactions between dimers are not yet precisely represented in all orientations.

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Format PDF

Pages : 8

Disponible

  • Prix public

    20 €

  • Prix membre*

    Gratuit

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Détails

  • Titre original : Molecular simulation for liquid vapour equilibria of ethylene,R1132a, R1132(E) and R1123.
  • Identifiant de la fiche : 30028776
  • Langues : Anglais
  • Sujet : Technologie
  • Source : 2nd IIR Conference on HFO Refrigerants and Low GWP Blends
  • Date d'édition : 06/2021
  • DOI : http://dx.doi.org/10.18462/iir.HFO.2021.1006

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