arXiv:2507.21720cs.LG2025-07被引 3

用神经网络提升氟烯烃残余物性质预测精度,加速新型制冷剂研发。

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

  • 融合分子结构图神经网络与物理模型,增强泛化能力。
  • 液态和超临界态密度预测误差分别低至1.49%和2.42%。
  • 适合制冷剂研发、热力学建模及机器学习+物理融合研究者。

由于全球变暖潜值极低,氢氟烯烃被视为最具前景的下一代制冷剂,但缺乏可靠的热力学数据限制了新制冷剂的发现与应用。本文结合理论方法与数据驱动方法,提出一种基于神经网络扩展对应状态模型的氢氟烯烃残余热力学性质预测方法。创新之处在于通过图神经网络模块刻画流体的微观分子结构,并设计专用模型架构以提升泛化能力。模型基于已知流体的高精度数据训练,采用留一法交叉验证评估。相比传统扩展对应状态模型或立方型状态方程,该模型在液态和超临界区对密度与能量性质的预测精度显著提升:液态密度平均绝对偏差为1.49%,超临界态为2.42%;残余熵分别为3.37%和2.50%;残余焓分别为1.85%和1.34%。结果证明将物理知识嵌入机器学习模型的有效性。该模型有望显著加速新型氢氟烯烃制冷剂的发现。

原文摘要 · Abstract (English)

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.

制冷剂机器学习热力学图神经网络

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