Molecular dynamics simulation of SWCNT–polymer nanocomposite and its constituents

Elastic and engineering properties of nanoparticle enhanced composites and their constituents (matrix, reinforcement and interface) are calculated. The nanocomposites considered in this study consist of a single-wall carbon nanotube (SWCNT) embedded in polyethylene matrix. Molecular dynamics simulat...

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Bibliographic Details
Published in:Journal of materials science 2008, Vol.43 (1), p.164-173
Main Authors: Al-Ostaz, Ahmed, Pal, Ghanshyam, Mantena, P. Raju, Cheng, Alex
Format: Article
Language:English
Subjects:
Applied sciences
carbon nanotubes
Characterization and Evaluation of Materials
Chemistry and Materials Science
Classical Mechanics
Composites
Computer simulation
Constituents
Crystallography and Scattering Methods
Density
Elastic constants
Elastic properties
engineering
Exact sciences and technology
Forms of application and semi-finished materials
Interfacial bonding
Materials Science
Molecular dynamics
Nanocomposites
Nanomaterials
Nanoparticles
Nanostructure
Polyethylene
Polyethylenes
Polymer industry, paints, wood
Polymer matrix composites
Polymer Sciences
Polymers
researchers
Simulation
Single wall carbon nanotubes
Solid Mechanics
Technology of polymers
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Summary:Elastic and engineering properties of nanoparticle enhanced composites and their constituents (matrix, reinforcement and interface) are calculated. The nanocomposites considered in this study consist of a single-wall carbon nanotube (SWCNT) embedded in polyethylene matrix. Molecular dynamics simulations are used to estimate the elastic properties of SWCNT, interfacial bonding, polyethylene matrix and composites with aligned and randomly distributed SWCNTs. The elastic properties of bundles with 7, 9, and 19 SWCNTs are also compared using a similar approach. In all simulations, the average density of SWCNT–polymer nanocomposite was maintained in the vicinity of CNTs, to match the experimentally observed density of a similar nanocomposite. Results are found to be in good agreement with experimentally obtained values by other researchers. The interface is an important constituent of CNT–polymer composites, which has been modeled in the present research with reasonable success.
ISSN:0022-2461
1573-4803
DOI:10.1007/s10853-007-2132-6