Data-Driven Extended Corresponding State Approach for Residual Property Prediction of Hydrofluoroolefins

TL;DR

This paper introduces a neural network-based extended corresponding state model that predicts residual thermodynamic properties of hydrofluoroolefins with high accuracy, aiding in the discovery of eco-friendly refrigerants.

Contribution

It combines theoretical and data-driven approaches, incorporating molecular structure via graph neural networks to improve property prediction accuracy for hydrofluoroolefins.

Findings

Significantly improved accuracy over traditional models.

Average deviations of 1.49% for density in liquids.

Effective in predicting properties in supercritical regions.

Abstract

Hydrofluoroolefins are considered the most promising next-generation refrigerants due to their extremely low global warming potential values, which can effectively mitigate the global warming effect. However, the lack of reliable thermodynamic data hinders the discovery and application of newer and superior hydrofluoroolefin refrigerants. In this work, integrating the strengths of theoretical method and data-driven method, we proposed a neural network extended corresponding state model to predict the residual thermodynamic properties of hydrofluoroolefin refrigerants. The innovation is that the fluids are characterized through their microscopic molecular structures by the inclusion of graph neural network module and the specialized design of model architecture to enhance its generalization ability. The proposed model is trained using the highly accurate data of available known fluids, and evaluated via the leave-one-out cross-validation method. Compared to conventional extended corresponding state models or cubic equation of state, the proposed model shows significantly improved accuracy for density and energy properties in liquid and supercritical regions, with average absolute deviation of 1.49% (liquid) and 2.42% (supercritical) for density, 3.37% and 2.50% for residual entropy, 1.85% and 1.34% for residual enthalpy. These results demonstrate the effectiveness of embedding physics knowledge into the machine learning model. The proposed neural network extended corresponding state model is expected to significantly accelerate the discovery of novel hydrofluoroolefin refrigerants.