Molecular simulation guided constitutive modeling of filled rubber: Bridging structural parameters to constitutive equations. (21st July 2022)

• Record Type: Journal Article
• Authors: Yuan, Bin; Zeng, Fanlin; Cui, Jianzheng; Wang, Youshan
• Is Part Of: Polymer. Volume 254(2022)
• Publication Date: 2022-07-21
• Subjects: Polymers -- Periodicals; Polymerization -- Periodicals; Polymères -- Périodiques; Polymérisation -- Périodiques; 547.7
• DOI: 10.1016/j.polymer.2022.125090
• Languages: English
• ISSNs: 0032-3861

Abstract

Abstract: A molecular simulation guided parametric modeling method of constitutive equations has attracted attention, which directly computes the physics-based structural parameters in molecular models without fitting stress-strain data. Using this method, we make a first attempt at constitutive relations of filled rubber by calculating amplification factors related to stress and strain distributions. The force field of the filled cis -1, 4-polyisoprene (PI) rubber molecular model is obtained by the Boltzmann inversion method, which guarantees the accuracy of the structural parameters. The microstructural parameters and constitutive equations of the cross-linked, uncross-linked and the filled models are studied respectively. The calculated stress-strain curve of the cross-linked model is in the best agreement with the experimental one, while the curves of other models are in good agreement at small strain and have a certain degree of consistency at large strain. Graphical abstract: Image 1 Highlights: Constitutive equation of cross-linked, uncross-linked and filled cis -1, 4-polyisoprene rubber. Calculation of microstructural parameters in molecular models. Comparison of the molecular simulation-guided constitutive relation and experimental data.