Molecular simulation-guided and physics-informed mechanistic modeling of multifunctional polymers
Molecular simulation-guided and physics-informed mechanistic modeling of multifunctional polymers
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DOI：
10.1007/s10409-021-01100-3
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发表时间：
2021-05
影响因子：
3.5
通讯作者：
Guang Chen;Weikang Xian;Qiming Wang;Ying Li
中科院分区：
文献类型：
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作者：
Guang Chen;Weikang Xian;Qiming Wang;Ying Li
聚合物材料具有广泛的机械和物理性能。它们已广泛应用于材料科学、生物医学工程、化学工程和机械工程。将活性元素引入聚合物的软基质中，使聚合物材料具有更加多样化的功能，例如自愈合、电活性、磁敏、pH响应等。为了进一步实现这些多功能聚合物的应用，需要一种具有重要意义的机械建模方法，因为它可以提供材料的微/纳米结构与其宏观力学行为之间的联系。为了实现这一目标，分子模拟在理解聚合物网络在外部载荷和刺激下的变形和演化方面起着重要作用。这些分子的见解提供了物理指导，在制定基于力学的连续多功能聚合物模型。从这个角度来看，我们提出了一个分子模拟指导和物理通知建模框架的聚合物材料。首先，简要介绍了高分子链及其网络的物理理论。它作为聚合物的机械模型的基础，将它们的化学，物理和力学联系在一起。其次，利用聚合物网络的变形导出了应变能密度函数。因此，相应的连续介质模型可以捕捉到聚合物网络的内在变形机制。然后，我们突出了几个有代表性的例子跨多物理场耦合问题，详细描述了这个建议的框架。最后，我们讨论了未来研究方向的多功能聚合物建模的潜在挑战和机遇。
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.