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Molecular simulation-guided and physics-informed mechanistic modeling of multifunctional polymers

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Abstract

Polymeric materials have a broad range of mechanical and physical properties. They have been widely used in material science, biomedical engineering, chemical engineering, and mechanical engineering. The introduction of active elements into the soft matrix of polymers has enabled much more diversified functionalities of polymeric materials, such as self-healing, electroactive, magnetosensitive, pH-responsive, and many others. To further enable applications of these multifunctional polymers, a mechanistic modeling method is required and of great significance, as it can provide links between materials’ micro/nano-structures and their macroscopic mechanical behaviors. Towards this goal, molecular simulation plays an important role in understanding the deformation and evolution of polymer networks under external loads and stimuli. These molecular insights provide physical guidance in the formulation of mechanistic-based continuum models for multifunctional polymers. In this perspective, we present a molecular simulation-guided and physics-informed modeling framework for polymeric materials. Firstly, the physical theory for polymer chains and their networks is briefly introduced. It serves as the foundation for mechanistic-models of polymers, linking their chemistry, physics, and mechanics together. Secondly, the deformation of the polymer network is used to derive the strain energy density functions. Thus, the corresponding continuum models can capture the intrinsic deformation mechanisms of polymer networks. We then highlight several representative examples across multiphysics coupling problems to describe in detail for this proposed framework. Last but not least, we discuss potential challenges and opportunities in the modeling of multifunctional polymers for future research directions.

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Acknowledgements

Y.L. would like to thank the support from the Interdisciplinary Multi-Investigator Materials Proposals (IMMP) program of the Institute of Materials Science at the University of Connecticut, and the funding support from the National Science Foundation (CMMI-1762661 and CMMI-1934829). Q.W. acknowledges the funding support from the National Science Foundation (CMMI-1762567 and CMMI-1943598). The authors acknowledge the Texas Advanced Computing Center (TACC) at The University of Texas at Austin for providing HPC resources (Frontera project and the National Science Foundation Award 1818253) that have contributed to the research results reported within this paper. This research benefited in part from the computational resources and staff contributions provided by the Booth Engineering Center for Advanced Technology (BECAT) at the University of Connecticut.

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  1. Department of Mechanical Engineering, University of Connecticut, Storrs, CT, 06269, USA

    Guang Chen & Weikang Xian

  2. Sonny Astani Department of Civil and Environmental Engineering, University of Southern California, Los Angeles, CA, 90089, USA

    Qiming Wang

  3. Department of Mechanical Engineering and Polymer Program, Institute of Materials Science, University of Connecticut, Storrs, CT, 06269, USA

    Ying Li

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Chen, G., Xian, W., Wang, Q. et al. Molecular simulation-guided and physics-informed mechanistic modeling of multifunctional polymers. Acta Mech. Sin. 37, 725–745 (2021). https://doi.org/10.1007/s10409-021-01100-3

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