Molecular dynamics simulations of defective CNT-polyethylene composite systems

Monon Mahboob; M. Zahabul Islam

doi:10.1016/j.commatsci.2013.05.042

Molecular dynamics simulations of defective CNT-polyethylene composite systems

Monon Mahboob, M. Zahabul Islam

Penn State Scranton

Research output: Contribution to journal › Article › peer-review

42 Scopus citations

Abstract

Although single-walled carbon nanotubes (SWCNTs) are found to have remarkable mechanical properties, a substantial variation in the reported performance data is observed in the literature. These discrepancies may be attributed to the presence of nanoscale defects, among other factors. In this paper, the effects of Stone-Wales defects on the mechanical properties of composites reinforced with SWCNTs are studied using molecular dynamics (MD) simulations. Our simulations showed that the longitudinal Young's modulus of the composite is strongly dependent on the number of Stone-Wales defects and CNT volume fraction.

Original language	English (US)
Pages (from-to)	223-229
Number of pages	7
Journal	Computational Materials Science
Volume	79
DOIs	https://doi.org/10.1016/j.commatsci.2013.05.042
State	Published - 2013

All Science Journal Classification (ASJC) codes

General Computer Science
General Chemistry
General Materials Science
Mechanics of Materials
General Physics and Astronomy
Computational Mathematics

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10.1016/j.commatsci.2013.05.042

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abstract = "Although single-walled carbon nanotubes (SWCNTs) are found to have remarkable mechanical properties, a substantial variation in the reported performance data is observed in the literature. These discrepancies may be attributed to the presence of nanoscale defects, among other factors. In this paper, the effects of Stone-Wales defects on the mechanical properties of composites reinforced with SWCNTs are studied using molecular dynamics (MD) simulations. Our simulations showed that the longitudinal Young's modulus of the composite is strongly dependent on the number of Stone-Wales defects and CNT volume fraction.",

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AU - Zahabul Islam, M.

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AB - Although single-walled carbon nanotubes (SWCNTs) are found to have remarkable mechanical properties, a substantial variation in the reported performance data is observed in the literature. These discrepancies may be attributed to the presence of nanoscale defects, among other factors. In this paper, the effects of Stone-Wales defects on the mechanical properties of composites reinforced with SWCNTs are studied using molecular dynamics (MD) simulations. Our simulations showed that the longitudinal Young's modulus of the composite is strongly dependent on the number of Stone-Wales defects and CNT volume fraction.

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JO - Computational Materials Science

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Molecular dynamics simulations of defective CNT-polyethylene composite systems

Abstract

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