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

Number: 1006

Author(s) : KONDOU C., OKUMURA T., MIURA T., LIU Y.

Summary

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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Pages: 8

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Details

  • Original title: Molecular simulation for liquid vapour equilibria of ethylene,R1132a, R1132(E) and R1123.
  • Record ID : 30028776
  • Languages: English
  • Subject: Technology
  • Source: 2nd IIR Conference on HFO Refrigerants and Low GWP Blends
  • Publication date: 2021/06
  • DOI: http://dx.doi.org/10.18462/iir.HFO.2021.1006

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