Abstract We propose a scale-bridging methodology to link the microscopic photoreaction of an azobenzene-containing liquid crystalline polymer (LCP) and the macroscopic interfacial and elastic properties of carbon nanotube (CNT)-reinforced photo-responsive nanocomposites. The photo-isomerization of the azobenzene moieties is described by implementing a photo-switching potential that represents the light-excited energy transition path. The relevant time evolution of the molecular shape and the concurrent changes in the interfacial morphology are observed using molecular dynamics (MD) simulations. Finally, the effective elastic properties of the photo-responsive polymer (PRP) nanocomposite with respect to the isomerization ratio are numerically derived using the micromechanics-based homogenization method. It is verified that the size of the CNT and the photo-deformation of the azobenzene molecules influence the intermolecular interactions and the nematic phase of the LCP at the interfacial region. The continuum-scale finite element (FE) model, which reflects the microscopic information, clearly predicts the reinforcing effect of the CNT filler on the elastic properties of the composite and their variation under photo-actuation. We expect our results to shed light on designing the photomechanical energy conversion efficiency of nano-sized soft actuators composed of CNT-reinforced composites.

中文翻译：

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具有碳纳米管的光响应纳米复合材料的光机械行为的多尺度建模

摘要 我们提出了一种尺度桥接方法，将含偶氮苯液晶聚合物 (LCP) 的微观光反应与碳纳米管 (CNT) 增强的光响应纳米复合材料的宏观界面和弹性特性联系起来。偶氮苯部分的光异构化是通过实现代表光激发能量转换路径的光开关电位来描述的。使用分子动力学 (MD) 模拟观察分子形状的相关时间演变和界面形态的同时变化。最后，使用基于微观力学的均质化方法从数值上推导出光响应聚合物 (PRP) 纳米复合材料在异构化率方面的有效弹性性能。经证实，CNT 的尺寸和偶氮苯分子的光变形会影响界面区域的 LCP 的分子间相互作用和向列相。反映微观信息的连续尺度有限元 (FE) 模型清楚地预测了 CNT 填料对复合材料弹性性能的增强作用及其在光驱动下的变化。我们希望我们的结果能够阐明由 CNT 增强复合材料组成的纳米级软致动器的光机械能量转换效率的设计。清楚地预测了 CNT 填料对复合材料弹性性能的增强作用及其在光驱动下的变化。我们希望我们的结果能够阐明由 CNT 增强复合材料组成的纳米级软致动器的光机械能量转换效率的设计。清楚地预测了 CNT 填料对复合材料弹性性能的增强作用及其在光驱动下的变化。我们希望我们的结果能够阐明由 CNT 增强复合材料组成的纳米级软致动器的光机械能量转换效率的设计。