Polymer ( IF 4.1 ) Pub Date : 2021-04-12 , DOI: 10.1016/j.polymer.2021.123741
Atiyeh Alsadat Mousavi , Behrouz Arash , Raimund Rolfes
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The interactions between nanoparticles and thermosetting polymers strongly control the overall mechanical properties of polymer nanocomposites. In this study, a coarse-grained model for agglomerated boehmite nanoparticle/epoxy nanocomposites is developed to capture the interactions at the nanoscale. An optimization assisted modified iterative Boltzmann inversion method is proposed to calibrate coarse-grained force fields with two different levels of coarse-graining for an epoxy matrix. Furthermore, the coarse-grained force field of nanoparticles is obtained using the strain energy conservation between coarse-grained models and all-atom systems. The proposed model has the ability to obtain transferable force fields allowing the prediction of material behavior in a broad range of temperatures at significantly lower computational cost compared to all-atom simulations. The applicability of the coarse-grained model to estimate the elastic properties of the polymer reinforced nanocomposites is evaluated using experimental data. It is also shown that the elastic properties of the composites depends on the weight fraction and distribution of nanoparticles. The simulation results reveal that although the modification of epoxy matrices with nano-additives is a crucial factor in enhancing the elastic properties of epoxy matrices, the aggregation of nanoparticles decreases their effectiveness.
中文翻译:
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优化辅助的团聚纳米颗粒增强热固性聚合物的粗粒建模
纳米颗粒和热固性聚合物之间的相互作用强烈地控制了聚合物纳米复合材料的整体机械性能。在这项研究中,建立了凝聚勃姆石纳米颗粒/环氧树脂纳米复合材料的粗粒度模型,以捕获纳米级的相互作用。提出了一种优化辅助的改进的迭代玻尔兹曼反演方法,用于对两种不同水平的环氧树脂基体进行粗粒度力场的标定。此外,利用在粗粒模型和全原子系统之间的应变能守恒,可以获得纳米颗粒的粗粒力场。与全原子模拟相比,所提出的模型具有获得可传递力场的能力,从而可以在较宽的温度范围内预测材料行为,而计算成本却大大降低。使用实验数据评估了粗粒模型在评估聚合物增强纳米复合材料弹性性能方面的适用性。还表明,复合材料的弹性性能取决于纳米颗粒的重量分数和分布。仿真结果表明,尽管用纳米添加剂对环氧基质进行改性是增强环氧基质弹性性能的关键因素,但纳米颗粒的聚集却降低了其有效性。使用实验数据评估了粗粒模型在评估聚合物增强纳米复合材料弹性性能方面的适用性。还表明,复合材料的弹性性能取决于纳米颗粒的重量分数和分布。仿真结果表明,尽管用纳米添加剂对环氧基质进行改性是增强环氧基质弹性性能的关键因素,但纳米颗粒的聚集却降低了其有效性。使用实验数据评估了粗粒模型在评估聚合物增强纳米复合材料弹性性能方面的适用性。还表明,复合材料的弹性性能取决于纳米颗粒的重量分数和分布。仿真结果表明,尽管用纳米添加剂对环氧基质进行改性是增强环氧基质弹性性能的关键因素,但纳米颗粒的聚集却降低了其有效性。