Lei Pan*, Lang Zhong, Huaxin Guo, Kai Jin, Jie Tao
School of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics
Abstract: High performance resin-based composite materials are widely used in military aerospace and automotive fields due to their light weight and excellent mechanical properties. Their research and development are of strategic significance. The research direction of polymer matrix composites mostly focuses on the performance, content, usage status and interface problems of the reinforcing phase, thus improving the overall performance of the composite. Based on the concept of genetic engineering cross-scale material properties and process database, this study conducts simulation calculation on the interface mechanical properties of quartz fiber, glass fiber, aramid fiber and polyimide fiber reinforced epoxy resin composites in molecular scale. It provides a feasible and effective micro-interface performance simulation method for data acquisition of cross-scale material properties and process database platform.
The molecular scale simulation results of the four fibers show that the Young's modulus value of the defect-free aramid fiber is similar to the literature results. The maximum error between the Young's modulus of the model and the experimental value is not more than 10% by randomly adding 9.37% of the vacancy N atom. After the tensile simulation, the Young's modulus of the polyimide fiber was increased by 400% compared with the amorphous model, and the error with the experimental value was small. The error between the simulated and experimental values of the elastic modulus of the SiO2-MgO-Al2O3 glass fiber and quartz fiber elastic modulus are not more than 10% and 15%, respectively. The maximum error of the interfacial shear strength and experimental value of the four high-performance epoxy resin-based composites is less than 25%, which indicate the correctness of the molecular scale simulation model.
The data of different fiber and epoxy molecular scale model parameters, elastic mechanical properties, interface interaction and interface shear strength were collected, and compared with literature and experimental values. The obtained simulation result data is uploaded to the existing cross-scale material physical property and process database platform to provide support for mesoscale and macroscopic scale calculation.
Keywords: Database; Molecular dynamics; Aramid fiber; Polyimide fiber; Epoxy resin; Interface
高性能环氧树脂/纤维界面性能数据采集及模拟
潘蕾*，仲浪，郭华鑫，靳凯，陶杰
南京航空航天大学，材料科学与技术学院
摘要：高性能树脂基复合材料因其质轻而硬，机械性能优良，广泛用于军事航空航天和汽车领域，其发展具有战略意义。高分子基复合材料研究方向多集中在增强相的性能、含量以及使用状态和界面问题等方面，从而提高复合材料的整体性能。本研究基于基因工程跨尺度材料物性和工艺数据库概念，进行分子尺度石英纤维、玻璃纤维、芳纶纤维、聚酰亚胺纤维增强环氧树脂复合材料界面力学性能仿真计算的研究，为跨尺度材料物性和工艺数据库平台采集数据提供了可行有效的微观界面性能模拟仿真方法。
四种纤维的分子尺度仿真结果表明，芳纶纤维无缺陷晶胞杨氏模量值与文献结果相近，在随机添加9.37%的空位N原子后，模型杨氏模量与实验值的最大误差不超过10%。在拉伸模拟后，聚酰亚胺纤维杨氏模量相比无定型模型的杨氏模量提高了400%，与实验值误差较小。SiO2-MgO-Al2O3系玻璃纤维和石英纤维弹性模量模拟仿真值与实验值误差分别不超过10%和15%。四种高性能环氧树脂基复合材界面剪切强度与实验值最大误差不超过25%，表明分子尺度仿真模型的正确性。
采集了不同纤维与环氧树脂分子尺度模型参数、弹性力学性质、界面相互作用以及界面剪切强度的数据，与国内外文献和实验值进行对比和修正，所得仿真结果数据上传到已有的跨尺度材料物性和工艺数据库平台，为介观尺度和宏观尺度计算提供支撑。
关键词：数据库；分子动力学；芳纶纤维；聚酰亚胺纤维；环氧树脂；界面