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Multi-Million Fully Atomistic Molecular Dynamics Simulations of Yarn Formation from Carbon Nanotube Forests

Published online by Cambridge University Press:  12 April 2012

Leonardo D. Machado
Applied Physics Department, State University of Campinas, Campinas-SP, 13083-459, Brazil.
Sergio B. Legoas
Physics Department, Federal University of Roraima, Boa Vista-RR, 69304-000, Brazil.
Douglas S. Galvão
Applied Physics Department, State University of Campinas, Campinas-SP, 13083-459, Brazil.
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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.

Research Article
Copyright © Materials Research Society 2012

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