Transfer Learning for Polymer Mechanics: A Fusion Approach to Bridge Molecular Dynamics Simulations and Experiments in SSBR.

Journal: Macromolecular rapid communications
Published Date: Jul 28, 2025

Abstract

The stress-strain curve is a key indicator of the mechanical behavior of polymeric materials and plays a vital role in optimizing the performance of solution-polymerized styrene-butadiene rubber (SSBR). Molecular dynamics (MD) simulations enable the investigation of microscale deformation mechanisms, yet their use of unrealistically high strain rates leads to stress values that diverge significantly from experimental results. To address this discrepancy, we proposed a weighted fusion framework that integrates transfer learning with a hybrid long short-term memory-multilayer perceptron (LSTM-MLP) model and the eXtreme Gradient Boosting (XGBoost) algorithm. A dataset of 100 simulated stress-strain curves was generated from 20 distinct SSBR molecular systems across five strain rates, supplemented with five experimental curves for SSBR (grade 2557TH) under varying tensile rates. The model was pretrained on the simulated data and fine-tuned using the limited experimental data, enabling stress-strain predictions consistent with experiments. Comparative analyses against alternative machine learning baselines confirmed the model's superior accuracy. Additionally, correlation analysis revealed how the four structural units of SSBR-styrene, 1,2-butadiene, cis-1,4-butadiene, and trans-1,4-butadiene-influence mechanical behavior, offering theoretical insights for targeted performance enhancement.

Authors

  • Siqi Zhan
    State Key Laboratory of Organic-Inorganic Composites, College of Materials Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, PR China.
  • Zhenyuan Li
    State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing, P. R. China.
  • Hengheng Zhao
    State Key Laboratory of Organic-Inorganic Composites, College of Materials Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, PR China.
  • Zhanjie Liu
    College of Mathematics and Physics, Beijing University of Chemical Technology, Beijing 100029, PR China.
  • Qian Li
    Emergency and Critical Care Center, Department of Emergency Medicine, Zhejiang Provincial People's Hospital, People's Hospital of Hangzhou Medical College, Hangzhou, Zhejiang, China.
  • Shilong Ji
    State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing, P. R. China.
  • Weifeng Zhang
    Department of Gastroenterology, The First Affiliated Hospital of Nanjing Medical University, Nanjing, China.
  • Qingsong Zhao
    National Engineering Research Center for Synthesis of Novel Rubber and Plastic Materials, Yanshan Branch of Beijing Research Institute of Chemical Industry, China Petroleum & Chemical Company (Sinopec Corp.), Beijing 102500, PR China.
  • Liqun Zhang
    Department of Biomedical Engineering, Sichuan University, Chengdu, China.
  • Jun Liu
    Department of Radiology, Second Xiangya Hospital, Changsha, Hunan, China.

Keywords

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