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Characterizing interphase region in CNT/nylon-6 composites using molecular dynamics simulation
Volume 46 Published: 6 February 2023 Article ID 0024
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Fulltext
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Permanent link:
https://www.ias.ac.in/article/fulltext/boms/046/0024 -
Keywords
Carbon nanotube ;nylon-6 ;nanocomposite ;interphase ;molecular dynamics ;semi-empirical model. -
Abstract
The load transfer mechanisms and effective mechanical properties of carbon nanotube (CNT)-reinforced polymer nanocomposites are strongly influenced by the interfacial region (interphase) between the embedded CNT and the polymer. In this article, elastic properties of an effective interphase present in nanocomposites are evaluated from molecular dynamics (MD) simulation studies of individual CNT, the polymer and the CNT/polymer nanocomposite. Different configurations of single-walled CNT are embedded in a nylon-6 matrix at different volume fractions of the CNT and the mechanical properties of the nanocomposites are evaluated. Subsequently, the elastic modulus of the interphase is evaluated using an inverse three-phase rule of mixtures, in which the volume fraction of the interfacial region is calculated based on the equilibrium van der Waals distance between the CNT and the polymer matrix. Based on the MD simulation results, a semi-empirical model has been developed to predict the effective interphase modulus for its applicability in continuum modelling of nanocomposites.
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Author Affiliations
- CSIR-Central Mechanical Engineering Research Institute, Durgapur 713209, India
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Dates
- Published
- 6 February 2023
- Manuscript received
- 15 July 2022
- Accepted
- 14 September 2022
- Final version published online
- 6 February 2023
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Bulletin of Materials Science
Volume 46, 2023
All articles
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