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Large-scale atomistic simulations of CNT-reinforced thermoplastic polymers

机译：CNT增强热塑性聚合物的大规模原子模拟

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Different multiscale techniques were developed over the past two decades for modeling CNT-reinforced composites. However, these techniques contained numerous approximations to allow scaling up the properties from nanoscale to bulk levels. These approximations were partly responsible for the anomaly between model predictions and experiments. In this study, we overcame this problem by modeling large (up to one million atoms) representative volume elements (RVEs) reinforced by CNTs with different lengths (aspect ratio up to 500), curvatures (ranging from straight to severely curved) and bundle sizes to simulate actual nanocomposites. The RVE dimensions were carefully selected to ensure that the molecular structure of the nanocomposite is successfully represented and the obtained elastic properties are independent of the RVE size. A series of extensive MD simulations were conducted to determine the elastic moduli of the nanocomposite using the constant-strain energy minimization method. The developed models were verified by comparing their predictions with the reported experimental results. The developed MD models were further used to study the effect of CNT morphology and the state of dispersion on the elastic moduli of CNT-polyethylene composite. The current model can be integrated with electrical and thermal models to predict the multifunctional properties of CNT-reinforced composites.
机译：在过去的二十年中，开发了多种多尺度技术来对CNT增强复合材料进行建模。但是，这些技术包含许多近似值，可以将性能从纳米级扩展到整体级。这些近似值部分负责模型预测和实验之间的异常。在这项研究中，我们通过对大型（最多一百万个原子）具有代表性的体积元素（RVE）进行了克服，该体积元素由具有不同长度（纵横比最大为500），曲率（从直弯曲到严重弯曲）和束尺寸的CNT增强模拟实际的纳米复合材料。仔细选择RVE尺寸，以确保成功表示纳米复合材料的分子结构，并且获得的弹性特性与RVE尺寸无关。进行了一系列广泛的MD模拟，以使用恒定应变能最小化方法确定纳米复合材料的弹性模量。通过将模型的预测结果与报告的实验结果进行比较，验证了开发的模型。建立的MD模型进一步用于研究CNT形态和分散状态对CNT-聚乙烯复合材料弹性模量的影响。可以将当前模型与电模型和热模型集成在一起，以预测CNT增强复合材料的多功能性能。

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