Molecular Dynamics Simulation of a Pullout Test on a Carbon Nanotube in a Polymer Matrix. Issue 1700 (2014)

• Record Type: Journal Article
• Authors: Ingvason, Guttormur Arnar; Rollin, Virginie
• Editors: Futaba, D.; Loiseau, A.; Yap, Y.K.; Zheng, M.
• Is Part Of: MRS proceedings. Issue 1700:(2014)
• Page Start: 61
• Page End: 66
• Publication Date: 2014
• Subjects: nanostructure, -- simulation, -- polymer; Electrical engineering -- Congresses; Physics -- Congresses; Materials -- Research -- Congresses; Materials science -- Congresses; 620.11
• DOI: 10.1557/opl.2014.715
• Languages: English
• ISSNs: 0272-9172

Abstract

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.