Predicting the Mechanical Properties of Polyurethane Elastomers Using Machine Learning

Fang Ding; Lun-Yang Liu; Ting-Li Liu; Yun-Qi Li; Jun-Peng Li; Zhao-Yan Sun

doi:10.1007/s10118-022-2838-6

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Predicting the Mechanical Properties of Polyurethane Elastomers Using Machine Learning

RESEARCH ARTICLE | Updated：2023-01-18

- Predicting the Mechanical Properties of Polyurethane Elastomers Using Machine Learning
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- Predicting the Mechanical Properties of Polyurethane Elastomers Using Machine Learning
- 高分子科学（英文版） 2023年41卷第3期页码：422-431
- Affiliations：
  
  a.State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
  b.School of Applied Chemistry and Engineering, University of Science and Technology of China, Hefei 230026, China
  c.Department of Polymer Materials and Engineering, College of Materials and Metallurgy, Guizhou University, Guiyang 550025, China
  d.State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals, Sino-Platinum Metals Co. Ltd., Kunming 650106, China
- Author bio：
  
  yunqi@ciac.ac.cn (Y.Q.L.)
  lijunpeng@ipm.com.cn (J.P.L)
  zysun@ciac.ac.cn (Z.Y.S.)
- Funds：
  
  The work was financially supported by the National Natural Science Foundation of China (Nos. 51988102 and 22173094), CAS Key Research Program of Frontier Sciences (No. QYZDY-SSW-SLH027). We are grateful to Network and Computing Center, Changchun Institute of Applied Chemistry for essential support. The authors also appreciate the financial support of Major Science and Technology Project in Yunnan Province (No. 202002AB080001-1).;Electronic supplementary information (ESI) is available free of charge in the online version of this article at http://doi.org/10.1007/s10118-022-2838-6.
- DOI：10.1007/s10118-022-2838-6
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Predicting the Mechanical Properties of Polyurethane Elastomers Using Machine Learning[J]. 高分子科学（英文版）, 2023,41(3):422-431.

Fang Ding, Lun-Yang Liu, Ting-Li Liu, et al. Predicting the Mechanical Properties of Polyurethane Elastomers Using Machine Learning[J]. Chinese Journal of Polymer Science, 2023,41(3):422-431.
Predicting the Mechanical Properties of Polyurethane Elastomers Using Machine Learning[J]. 高分子科学（英文版）, 2023,41(3):422-431. DOI： 10.1007/s10118-022-2838-6.

Fang Ding, Lun-Yang Liu, Ting-Li Liu, et al. Predicting the Mechanical Properties of Polyurethane Elastomers Using Machine Learning[J]. Chinese Journal of Polymer Science, 2023,41(3):422-431. DOI： 10.1007/s10118-022-2838-6.

摘要

Predict the mechanical properties of polyurethane elastomers and construct a benchmark dataset with conserved chemical structure-composition-processing-mechanical properties relationship.

Abstract

Bridging the gap between the computation of mechanical properties and the chemical structure of elastomers is a long-standing challenge. To fill the gap, we create a raw dataset and build predictive models for Young’s modulus, tensile strength, and elongation at break of polyurethane elastomers (PUEs). We then construct a benchmark dataset with 50.4% samples remained from the raw dataset which suffers from the intrinsic diversity problem, through a newly proposed recursive data elimination protocol. The coefficients of determination (,R,2,s) from predictions are improved from 0.73−0.78 to 0.85−0.91 based on the raw and the benchmark datasets. The fitting of stress-strain curves using the machine learning model shows a slightly better performance than that for one of the well-performed constitutive models (,e.g., the Khiêm-Itskov model). It confirmed that the black-box machine learning models are feasible to bridge the gap between the mechanical properties of PUEs and multiple factors for their chemical structures, composition, processing, and measurement settings. While accurate prediction for these curves is still a challenge. We release the raw dataset and the most representative benchmark dataset so far to call for more attention to tackle the long-standing gap problem.

关键词

Keywords

Mechanical propertiesStress-strain curvesPolyurethane elastomersMachine learningBenchmark dataset

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