Nano- and micromechanical modeling of nanoparticle reinforced epoxy resin

在研究单位内，开发了一种用于预测热机械材料性能的顺序多尺度模拟，从最低尺度上的颗粒/基质相互作用（子项目2）开始，并考虑纳米颗粒对不同尺度的影响，直到纤维增强纳米复合材料（子项目5）。在第一个资助期内，基于分子动态有限元法（MDFEM）和连续力学方法的原子方法已被结合起来，用于计算纳米颗粒增强环氧树脂的机械性能，以有助于组件和材料设计以及获得对潜在机制的理解。在第二个资助期，子项目2的重点在于热和温度依赖性的机械性能，因为改善的宏观收缩行为是优化纳米复合材料的一个重要目标变量。此外，预测质量的提高和越来越多的独立性的模型生成实验结果的追求。因此，用于生成化学结构的方法，特别是关于颗粒/基体界面，基于较少的假设被开发。重点在于通过从子项目1获得的原子力显微镜和介电谱结果进行的模型生成的连续尺度特定的适应和验证。

Within the research unit, a sequential multi-scale simulation for the prediction of thermo-mechanical material properties is developed, starting with particle/matrix interactions on the lowest scale (subproject 2) and considering the effects of nanoparticles on different scales up to fiber reinforced nanocomposites (subproject 5). In the first funding period, atomistic approaches, based on the Molecular Dynamic Finite Element Method (MDFEM) and continuum mechanical approaches have been combined for the calculation of the mechanical properties of nanoparticle reinforced epoxy resins, in order to contribute to component and material design as well as gain an understanding of the underlying mechanisms. In the second funding period, the focus in subproject 2 lies on the thermal and temperature-dependent mechanical properties, since the improved macroscopic shrinkage behavior is an essential target variable for the optimization of nanocomposites. Additionally, an improvement of the quality of prediction and an increasing independence of the model generation from experimental results are pursued. Therefore, methods for the generation of the chemical structure, especially concerning the particle/matrix interphase, based on fewer assumptions are developed. The focus lies on the continuous scale specific adaption and validation of the model generation, carried out via atomic force microscopy and dielectric spectroscopy results obtained from subproject 1.