Fevereiro 2015 vol. 1 num. 2 - XX Congresso Brasileiro de Engenharia Química

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DETERMINATION OF THE THERMAL EXPANSION COEFFICIENT OF NANOSTRUCTURED MATERIALS USING MOLECULAR DYNAMICS

MUNIZ, A. R. ; GUARNETTI, L. J. ; FONSECA, A. F. ;

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Carbon nanostructures have attracted the attention from scientists of all areas of knowledge because of their unique combination of mechanical, electronic, optical and thermal properties. The understanding of structure-property relationships is fundamental to the development of innovative practical applications of these materials. One of these properties is the thermal expansion coefficient (TEC). Previous studies have shown that the TEC of some carbon nanostructures is anomalous (negative in a certain range of temperature). In this work, the TEC of carbon nanotubes and graphene are calculated using classical molecular dynamics simulations. Different methodologies were applied to compute this property, in order to investigate the most appropriate for this class of materials. Our results showed good agreement with experimental and other theoretical

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DOI: 10.5151/chemeng-cobeq2014-1004-21752-154937

Referências bibliográficas
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Como citar:

MUNIZ, A. R.; GUARNETTI, L. J.; FONSECA, A. F.; "DETERMINATION OF THE THERMAL EXPANSION COEFFICIENT OF NANOSTRUCTURED MATERIALS USING MOLECULAR DYNAMICS", p. 15397-15404 . In: Anais do XX Congresso Brasileiro de Engenharia Química - COBEQ 2014 [= Blucher Chemical Engineering Proceedings, v.1, n.2]. São Paulo: Blucher, 2015.
ISSN 2359-1757, DOI 10.5151/chemeng-cobeq2014-1004-21752-154937

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