3D Multiscale Modelling and Characterisation of the Coupled Electro-Mechanical Behaviour of Nanocomposites

纳米复合材料耦合机电行为的 3D 多尺度建模和表征

• 批准号: 42073-2013
• 负责人: Meguid, Shaker
• 金额: $ 4.01万
• 依托单位: University of Toronto
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2017
• 资助国家: 加拿大
• 起止时间: 2017-01-01 至 2018-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=638648
• 关键词: 3D; Multiscale; Modelling; Characterisation; Coupled

BACKGROUND: In view of their outstanding mechanical and physical properties, carbon nanotubes (CNTs) have emerged as excellent tailoring agents for thermoset polymers. The dispersion of small amounts (0.1-0.2 wt%) of CNTs into a polymeric matrix could lead to dramatic changes in its mechanical and electrical properties, leading to added functionalities. A clear understanding of the nature and mechanics of CNT-polymer interface will enable us to fully harness the outstanding properties of CNTs.RESEARCH PROGRAM: We will conduct original and fundamental studies of the coupled electro- mechanical behaviour of multifunctional nanocomposites. Theoretically, we will: (1) Formulate and implement 3D multiscale methodology that links molecular dynamics and specially adapted finite element (FE) via novel atomistic cohesive zone law to account for interface condition, (2) Employ micromechanical and homogenization techniques to determine the effective mechanical properties of nanocomposites accounting for the interface condition for different polymer systems, (3) Conduct 3D Monte Carlo simulations (MC) of percolating conductive networks using a representative cell size and periodic boundary conditions, and (4) Integrate (2) & (3) to develop new 3D multiscale FE-MC simulations to study the coupled electro-mechanical behaviour of percolated networks for varied CNT loading. Experimentally, we will validate the models by measuring intermolecular interface strength, mechanical & electrical properties and strain-conductivity. SIGNIFICANCE: This research will generate new knowledge leading to a greater understanding of the role of the interface in nanocomposites; address a host of anomalies existing in literature; lead to the development of the next generation multifunctional nanocomposites; and provide excellent training opportunities for 41 HQP in nanoengineering, multiscale modelling, and coupled field problems.

背景：鉴于其出色的机械和物理性能，碳纳米管（CNT）已成为热固性聚合物的优异调节剂。将少量（0.1-0.2 wt%）碳纳米管分散到聚合物基质中可能会导致其机械和电气性能发生巨大变化，从而增加功能。清楚地了解碳纳米管-聚合物界面的性质和力学将使我们能够充分利用碳纳米管的出色性能。研究计划：我们将对多功能纳米复合材料的耦合机电行为进行原创和基础研究。理论上，我们将：(1) 制定并实施 3D 多尺度方法，通过新颖的原子内聚区定律将分子动力学和特别适应的有限元 (FE) 联系起来，以解释界面条件，(2) 采用微机械和均质化技术来确定有效的纳米复合材料的机械性能考虑了不同聚合物系统的界面条件，(3) 使用代表性的单元尺寸和周期性边界条件对渗透导电网络进行 3D 蒙特卡洛模拟 (MC)，以及(4) 整合 (2) 和 (3) 开发新的 3D 多尺度 FE-MC 模拟，以研究不同 CNT 负载的渗透网络的耦合机电行为。在实验上，我们将通过测量分子间界面强度、机械和电气性能以及应变电导率来验证模型。意义：这项研究将产生新的知识，从而更好地理解纳米复合材料中界面的作用；解决文献中存在的一系列异常现象；引领下一代多功能纳米复合材料的开发；并为 41 个总部在纳米工程、多尺度建模和耦合场问题方面提供极好的培训机会。