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Molecular Dynamics Simulation of a Pullout Test on a Carbon Nanotube in a Polymer Matrix

Published online by Cambridge University Press:  18 July 2014

Guttormur Arnar Ingvason  and
Virginie Rollin
Guttormur Arnar Ingvason
Affiliation:
Embry-Riddle Aeronautical University, Aerospace Engineering Department, 600 South Clyde Morris Blvd, Daytona Beach, FL 32114, U.S.A.
Virginie Rollin
Affiliation:
Embry-Riddle Aeronautical University, Aerospace Engineering Department, 600 South Clyde Morris Blvd, Daytona Beach, FL 32114, U.S.A.
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Abstract

Adding single walled carbon nanotubes (SWCNT) to a polymer matrix can improve the delamination properties of the composite. Due to the complexity of polymer molecules and the curing process, few 3-D Molecular Dynamics (MD) simulations of a polymer-SWCNT composite have been run. Our model runs on the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), with a COMPASS (Condensed phase Optimized Molecular Potential for Atomistic Simulations Studies) potential. This potential includes non-bonded interactions, as well as bonds, angles and dihedrals to create a MD model for a SWCNT and EPON 862/DETDA (Diethyltoluenediamine) polymer matrix. Two simulations were performed in order to test the implementation of the COMPASS parameters. The first one was a tensile test on a SWCNT, leading to a Young’s modulus of 1.4 TPa at 300K. The second one was a pull-out test of a SWCNT from an originally uncured EPON 862/DETDA matrix.

Keywords

nanostructuresimulationpolymer
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1700: Symposium MM – Nanotubes and Related Nanostructures--2014 , 2014 , pp. 61 - 66
Copyright
Copyright © Materials Research Society 2014 

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