Big Data Approach to Explore the Activation Energy from Stress-relaxation of Polyurethane Vitrimers

Kang-na Bai; Chun-hui Xie; Wen-tao Liu; Yang You; Yun-qi Li

doi:10.11777/j.issn1000-3304.2025.25103

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Big Data Approach to Explore the Activation Energy from Stress-relaxation of Polyurethane Vitrimers

更新时间：2025-07-23

- Big Data Approach to Explore the Activation Energy from Stress-relaxation of Polyurethane Vitrimers
- Acta Polymerica Sinica Pages: 1-12(2025)
- 作者机构：
  
  贵州大学材料与冶金学院高分子材料与工程系贵州 550025
- 作者简介：
  
  Yun-qi Li, E-mail: liyq@gzu.edu.cn
- 基金信息：
- DOI：10.11777/j.issn1000-3304.2025.25103
  CLC：
- CSTR：32057.14.GFZXB.2025.7428
- Received：17 April 2025，
  
  Accepted：27 May 2025，
  
  Published Online：23 July 2025，
- 稿件说明：
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柏康娜, 谢椿辉, 刘文涛, 犹阳, 李云琦. 聚氨酯类玻璃体应力松弛活化能的大数据解析. 高分子学报, doi: 10.11777/j.issn1000-3304.2025.25103

Bai, K. N.; Xie, C. H.; Liu, W. T.; You, Y.; Li, Y. Q. Big data approach to explore the activation energy from stress-relaxation of polyurethane vitrimers. Acta Polymerica Sinica, doi: 10.11777/j.issn1000-3304.2025.25103
柏康娜, 谢椿辉, 刘文涛, 犹阳, 李云琦. 聚氨酯类玻璃体应力松弛活化能的大数据解析. 高分子学报, doi: 10.11777/j.issn1000-3304.2025.25103 DOI： CSTR： 32057.14.GFZXB.2025.7428.

Bai, K. N.; Xie, C. H.; Liu, W. T.; You, Y.; Li, Y. Q. Big data approach to explore the activation energy from stress-relaxation of polyurethane vitrimers. Acta Polymerica Sinica, doi: 10.11777/j.issn1000-3304.2025.25103 DOI： CSTR： 32057.14.GFZXB.2025.7428.

摘要

含有动态共价键(DCBs)的聚氨酯类玻璃体(vitrimer)兼具热固性材料优异的服役性能和热塑性材料良好的重复成型能力，是聚氨酯材料可持续发展的重要前沿研究方向. 本研究聚焦聚氨酯类玻璃体满足Arrhenius方程的独特应力松弛行为，利用大数据方法解析了该行为活化能(

)及其与动态共价键、应力松弛实验控制参数的关系. 通过61条样本的9个特征参数，包括玻璃化转变温度(

)、拓扑冻结转变温度、动态共价键类型和含量等，利用CatBoost和SISSO算法分别构建了

的定量解析模型，CatBoost模型的决定系数高达0.998，而SISSO模型的显式关系决定系数达到0.837，说明这些特征对

具有足够的解释度. 基于这两个解析模型发现，

与满足Arrhenius方程区间的最低和最高温度，以及聚合或预聚温度正相关，与玻璃化转变温度

和应力松弛实验的初始形变呈负相关，对DCBs的类型和含量也表现出一定的依赖性. 这些发现可为深入理解聚氨酯类玻璃体的应力松弛活化能，调控热固性聚氨酯材料的重复加工成型提供指导.

Abstract

The introduction of dynamic covalent bonds (DCBs) into polyurethane to form a vitrimer is an important method for sustainably developing polyurethane materials. Polyurethane vitrimer has the advantages of good mechanical and thermal properties

such as thermosets

and good malleability for thermoplastics. They

have unique stress-relaxation behaviors that satisfy the Arrhenius equation at a given temperature window. It is interesting to know how the activation energy correlates with the types and contents of DCBs

as well as the spline preparation and measurement settings. Here

based on 61 splines with reported activation energy associated with stress relaxation (

)

glass transition temperatures (

)

partially with the topology freezing transition temperature (

)

and the temperature windows

we built regression models for

using CatBoost and SISSO algorithms

respectively. They provided a determination coefficient of 0.998 for the CatBoost-based implicit model and 0.837 for the SISSO-based explicit model. Globally

is positively correlated with the temperature window that satisfies the Arrhenius equation and the polymerization temperature and negatively correlated with

and the initial constant strain rate. Based on the current dataset

shows a weak dependence on the DCB types and their fractions in the explicit model. Overall

this study attempted to quantitatively understand the unique properties of polyurethane vitrimers

and the regression models confirmed the feasibility

while further accumulation of data and a deeper understanding of the stress-relaxation behaviors of polyurethane vitrimers are still required.

关键词

Keywords

references

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College of Chemical Engineering, Jiangxi Normal University

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Hubei Sanjiang Aerospace Jiangbei Mechanical Engineering Co., LTD.

College of Materials Science and Engineering, Nanchang Hangkong University

Henan Zhongbao Science & Technology Co

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