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首页> 外文会议>Materials Research Society >Multi-Million Fully Atomistic Molecular Dynamics Simulations of Yarn Formation from Carbon Nanotube Forests Multi-Million Fully Atomistic Molecular Dynamics Simulations of Yarn Formation from Carbon Nanotube Forests
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Multi-Million Fully Atomistic Molecular Dynamics Simulations of Yarn Formation from Carbon Nanotube Forests Multi-Million Fully Atomistic Molecular Dynamics Simulations of Yarn Formation from Carbon Nanotube Forests

机译：碳纳米管森林碳纳米管森林纱线形成的数百万完全原子分子动力学模拟碳纳米管林纱线形成的全百万个全原子分子动力学模拟

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摘要

In this work we present preliminary results from multi-million fully atomistic classical molecular dynamics simulations carried out to test different existing mechanisms that have been proposed in the literature to explain the drawing of yarns from carbon nanotube forests. Despite the fact that it has been almost ten years since yarns were first drawn, there are still controversies on the mechanisms and necessary conditions that can produce yarns and sheets drawn from carbon nanotube forests. Moreover, few works have tried to understand at atomistic level the details of yarn drawing mechanisms, and no fully atomistic simulations have been carried out so far on this particular subject. Our preliminary results suggest that only direct van der Waals interactions among large bundles seem not to be enough to explain the yarn drawing process. Bundle interconnectors (such as small bundles connecting large bundles) were observed to play a critical role in our simulations. Depending on the topology of these interconnectors it was possible to observe from the simulations fibers/yarn formation from proposed structural models. These models were built based on structural information inferred from scanning electron microscopy data.
机译：在这项工作中，我们提出初步结果从多万股完全原子论经典分子动力学模拟进行到已经在文献中被提出来解释从碳纳米管森林纱线的拉伸试验不同的现有机制。尽管首次绘制了纱线已经近十年的事实，但仍有可能产生从碳纳米管森林中汲取的纱线和薄片的机制和必要条件的争论。此外，很少有作品已经尝试在原子级别的纱线绘制机制的细节，并且迄今为止没有完全原子模拟。我们的初步结果表明，只有大捆绑的van der Waals相互作用似乎不足以解释纱线绘图过程。捆绑互连器（例如连接大捆绑的小捆），在我们的模拟中发挥着关键作用。根据这些互连器的拓扑结构，可以从模拟纤维/纱线形成，从提出的结构模型中观察。基于从扫描电子显微镜数据推断的结构信息构建了这些模型。

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