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Molecular simulation for property prediction of low GWP refrigerant mixtures.

Number: 0877

Author(s) : IMAI T., MIURA T., HASHIMOTO M., OKUMURA T., KONDOU C.

Summary

Selecting refrigerants with low global warming potential is increasingly essential in mitigation efforts. Molecular simulation can help predicting physical properties in a wide temperature range. The key factor of accurate simulation for such small molecules as refrigerants is optimizing the molecular force field. This study presents the force field parameterization and vapor-liquid coexistence curves for various low-GWP refrigerants and their mixtures. The vapor-liquid equilibrium systems of 3000-4000 molecules are simulated using Gromacs code in NVT-ensemble and validated with measurements. Sufficient prediction accuracy was demonstrated for R1132a and R1123/propane. The vapor-liquid equilibrium of the new mixture is newly investigated for R1132a/CO2, which is anticipated to be a candidate refrigerant for ultra-low temperature application. Additionally, the vapor-liquid interface is observed to obtain a microscopic interpretation of the phenomena of interfacial anomaly and departure from the ideal mixture.

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Pages: 10 p.

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Details

  • Original title: Molecular simulation for property prediction of low GWP refrigerant mixtures.
  • Record ID : 30031679
  • Languages: English
  • Subject: Technology
  • Source: Proceedings of the 26th IIR International Congress of Refrigeration: Paris , France, August 21-25, 2023.
  • Publication date: 2023/08/21
  • DOI: http://dx.doi.org/10.18462/iir.icr.2023.0877

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