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.
","abstract_html":"<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>","abstract_has_math":false,"creators":["Ingvason, Guttormur Arnar"],"institution":null,"degree_name":"Master of Science in Aerospace Engineering","degree_level":"Thesis - Open Access","degree_discipline":"Aerospace Engineering","degree_department":null,"school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2013,"date_issued":"2013-12-01T08:00:00Z","date_published":"2013-12-01T08:00:00Z","updated_at":"2026-07-27T19:26:02Z","subjects":["molecular dynamics","carbon nanotubes","polymers","Aerospace Engineering","Atomic, Molecular and Optical Physics","Structures and Materials"],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://commons.erau.edu/edt/82","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:creator","label":"Author","values":["Ingvason, Guttormur Arnar"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"thesis:degree_discipline","label":"Discipline","values":["Aerospace Engineering"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Thesis - Open Access"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Master of Science in Aerospace Engineering"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["molecular dynamics","carbon nanotubes","polymers","Aerospace Engineering","Atomic, Molecular and Optical Physics","Structures and Materials"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://commons.erau.edu/edt/82"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["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.
"]},{"key":"dc:title","label":"Title","values":["Molecular Dynamics Model of Carbon Nanotubes in EPON 862/DETDA Polymer"]}]}],"canonical_facts":{"dc:creator":["Ingvason, Guttormur Arnar"],"dc:description.abstract":["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.
"],"dc:identifier":["https://commons.erau.edu/edt/82"],"dc:subject":["molecular dynamics","carbon nanotubes","polymers","Aerospace Engineering","Atomic, Molecular and Optical Physics","Structures and Materials"],"dc:title":["Molecular Dynamics Model of Carbon Nanotubes in EPON 862/DETDA Polymer"],"thesis:degree_discipline":["Aerospace Engineering"],"thesis:degree_level":["Thesis - Open Access"],"thesis:degree_name":["Master of Science in Aerospace Engineering"]},"updated_at":"2026-07-27T19:26:02Z"}