Molecular Dynamics Model of Carbon Nanotubes in EPON 862/DETDA Polymer

<p>The aerospace industry is interested in increasing the strength while reducing the weight of carbon fiber composite materials. Adding single walled carbon nanotubes (SWCNT) to a polymer matrix can achieve that goal by improving delamination properties of the composite. Due to the complexity of polymer molecules and the curing process, few 3-D Molecular Dynamics 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 to represent the interactions between the atoms of the polymer and the SWCNT. This potential includes non-bonded interactions (9-6 Lennard-Jones), bond interaction (class2), angles (class2) and dihedrals (class2) to create a molecular dynamics model for single-walled carbon nanotubes and EPON 862/DETDA (Diethyltoluenediamine) polymer matrix. Two simulations were performed in order to test the implementation of the potential. The first one is a tensile test on a SWCNT, leading to a Young's modulus of 1.4 TPa at 300K. The second one is a pull-out test of a SWCNT from an originally uncured EPON 862/DETDA matrix.</p>

Name thesis:degree_name

Master of Science in Aerospace Engineering

Level thesis:degree_level

Thesis - Open Access

Discipline thesis:degree_discipline

Aerospace Engineering

Year

2013

Author dc:creator

• Ingvason, Guttormur Arnar

• molecular dynamics
• carbon nanotubes
• polymers
• Aerospace Engineering
• Atomic, Molecular and Optical Physics
• Structures and Materials

Repository record dc:identifier

https://commons.erau.edu/edt/82

OAI identifier oai:identifier

oai:commons.erau.edu:edt-1081