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Coarse-Grained Molecular Dynamics Simulation of Filled Polymer Nanocomposites under Uniaxial Elongation
Macromolecules ( IF 5.1 ) Pub Date : 2016-02-23 00:00:00 , DOI: 10.1021/acs.macromol.5b02799 Katsumi Hagita 1 , Hiroshi Morita 2 , Masao Doi 3 , Hiroshi Takano 4
Macromolecules ( IF 5.1 ) Pub Date : 2016-02-23 00:00:00 , DOI: 10.1021/acs.macromol.5b02799 Katsumi Hagita 1 , Hiroshi Morita 2 , Masao Doi 3 , Hiroshi Takano 4
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We performed coarse-grained MD simulations of polymer nanocomposites with spherical nanoparticles (NPs) on the basis of the Kremer–Grest model. Cases of “aggregated” and “dispersed” NPs are compared for repulsive and attractive interactions among the NPs and the polymers. Although a clear difference in the stress–strain relations for the interactions can be seen, a small dependence of morphological changes of positions of NPs is observed for a small mesh cross-linked polymer network. It is confirmed that the attractive interaction enhances the stress values as well as the degree of NP aggregation. For large elongation ratios, the bond orientation orders to the elongation axis are increasing. For the “aggregated” NPs, this increase is significant. We also calculated two-dimensional scattering patterns of NPs during the elongations. For strain >50%, we observed a spot pattern on structure factor S(qx,qyz) and a two-point bar pattern on scattering intensity I(qx,qyz), which have been reported in the experiments. A small dependence of the two-dimensional scattering patterns on the interactions can be observed as well as that of the NP configurations.
中文翻译：
单轴拉伸下填充聚合物纳米复合材料的粗粒化分子动力学模拟
我们在Kremer-Grest模型的基础上，对具有球形纳米颗粒（NPs）的聚合物纳米复合材料进行了粗粒度的MD模拟。比较了“聚集的”和“分散的” NP的情况，以了解NP和聚合物之间的排斥和吸引作用。尽管可以看到相互作用的应力-应变关系存在明显差异，但对于小网状交联聚合物网络，观察到NP位置形态变化的依赖性很小。可以确定的是，有吸引力的相互作用增强了应力值以及NP聚集的程度。对于较大的伸长率，相对于伸长轴的粘结取向顺序增加。对于“汇总的” NP，这种增加是显着的。我们还计算了伸长过程中NPs的二维散射图样。对于应变>实验中已经报道了S（q x，q yz）和关于散射强度I（q x，q yz）的两点条状图形。可以观察到二维散射图案与相互作用以及NP构型之间的很小依赖性。
更新日期：2016-02-23
中文翻译：
单轴拉伸下填充聚合物纳米复合材料的粗粒化分子动力学模拟
我们在Kremer-Grest模型的基础上，对具有球形纳米颗粒（NPs）的聚合物纳米复合材料进行了粗粒度的MD模拟。比较了“聚集的”和“分散的” NP的情况，以了解NP和聚合物之间的排斥和吸引作用。尽管可以看到相互作用的应力-应变关系存在明显差异，但对于小网状交联聚合物网络，观察到NP位置形态变化的依赖性很小。可以确定的是，有吸引力的相互作用增强了应力值以及NP聚集的程度。对于较大的伸长率，相对于伸长轴的粘结取向顺序增加。对于“汇总的” NP，这种增加是显着的。我们还计算了伸长过程中NPs的二维散射图样。对于应变>实验中已经报道了S（q x，q yz）和关于散射强度I（q x，q yz）的两点条状图形。可以观察到二维散射图案与相互作用以及NP构型之间的很小依赖性。
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