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Multi-scale modelling of carbon nanotube reinforced crosslinked interfaces

last modified Jan 28, 2017 11:09 PM
A new paper by James A. Elliott and his Turkish collaborators Elif Ozden-Yenigun and Canan Atilgan is published in Computational Materials Science

In this paper, we study the crosslinking route and interfacial interactions for achieving superior properties in carbon nanotube (CNT)-reinforced epoxy-based nanocomposites by using multi-scale modelling. For that purpose, polymeric epoxy matrices consisting of EPON 862 epoxy and TETA hardener molecules were coarse-grained and simulated using the dissipative particle dynamics (DPD) method. Furthermore, CNTs were coarse-grained as rigid rods and embedded into the uncrosslinked mesoscopic polymer system. Reverse-mapping of the atomistic details onto the coarse-grained models was carried out to allow further simulations at the atomistic scale using molecular dynamics (MD) while keeping the periodicity of the CNTs’ structure. The mechanism of  crosslinking was simulated, and both neat and CNT-reinforced
thermoset nanocomposites with different degrees of crosslinking were reconstructed. Normal stresses in both tensile and compressive loading directions (up to 0.2% strain) were calculated, and the yield strength (at 0.2% offset) and compressive/elastic modulus in both normal directions are reported, which match well with experimental values. Overall, this paper explores a fast and straightforward procedure to bridge periodic mesoscopic structures, such as CNTs and their nanocomposites, to experimentally tested material properties.

DOI:10.1016/j.commatsci.2016.12.019

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James Elliott will be made a Professor from 1st October 2017.

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Dr Chunlei Pei wins a Young Researcher Prize for an oral presentation at the UK Particle Technology forum held at University of Birmingham on 29th March 2017.

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Multi-scale modelling of carbon nanotube reinforced crosslinked interfaces

Jan 28, 2017

A new paper by James A. Elliott and his Turkish collaborators Elif Ozden-Yenigun and Canan Atilgan is published in Computational Materials Science

Chirality-independent characteristic crystal length in carbon nanotube textiles measured by Raman spectroscopy

Jan 28, 2017

A new paper by John S. Bulmer, Thurid S. Gspann, Jon S. Barnard and James A. Elliott is published in Carbon.

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