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Prediction of critical properties and boiling point of fluorine/chlorine-containing refrigerants.

Author(s) : LI Q., REN J., LIU Y., ZHOU Y.

Type of article: IJR article

Summary

In this work, molecular groups were used as the descriptor of molecular structures, combining with multi-layer perceptron algorithm to establish the prediction models of boiling point, critical temperature and critical pressure of fluorine/chlorine-containing refrigerants. The absolute average deviation values of the three prediction models between the calculated and experimental data in total datasets are 2.93%, 3.13% and 4.46%, respectively. Furthermore, in order to understand how the group features influence the prediction of properties, an interpretable method, Shapely Additive exPlanation (SHAP) was employed to interpret the proposed models, which computed the contributions of group features, and verified that the present models effectively building the relationship between the molecular groups and thermophyical properties.

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Pages: 28-36

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Details

  • Original title: Prediction of critical properties and boiling point of fluorine/chlorine-containing refrigerants.
  • Record ID : 30030329
  • Languages: French
  • Subject: HFCs alternatives
  • Source: International Journal of Refrigeration - Revue Internationale du Froid - vol. 143
  • Publication date: 2022/11
  • DOI: http://dx.doi.org/10.1016/j.ijrefrig.2022.06.024
  • Document available for consultation in the library of the IIR headquarters only.

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