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Molecular Dynamics Simulation Study to Investigate the Effect of SWCNT Diameter on the Interfacial Properties of Epon Nanocomposites

Undergraduate #120
Discipline: Technology and Engineering
Subcategory: Materials Science

Andrea Willis - Louisiana State University
Co-Author(s): Farooq Syed and Shaik Zainuddin, Tuskegee University, Tuskegee, AL



In this study, the effect of varying carbon nanotube (CNT) diameter on the interfacial shear strength (ISS) of CNT reinforced polymer nanocomposites was investigated using molecular dynamic simulations. A pullout technique was employed using a a uniaxial force until the CNT was fully removed from the cured epon composites using MD simulations through the Large-scale Atomic/ Molecular Massively Parallel Simulator (LAMMPS). Results showed that a decrease in SWCNT diameter resulted in an increase of ISS. Also, the iPhone/CNT samples showed an enhancement of 24% in ISS in comparison to control counterpart. The simulated imaging showed significant difference in failure patterns between the control and CNT added epon composites with a more pronounced effect at different CNT diameters.

Funder Acknowledgement(s): NSF Grants HRD-1409918 and DMR-1358998

Faculty Advisor: Shaik Zainuddin, szainuddin@mytu.tuskegee.edu

Role: I conducted MD simulations using MAPS to simulate the effects of varying CNT diameter on interfacial shear strength. I also calculated the interfacial shear strength between the CNT and the polymer matrix from data received after the simulation.

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This material is based upon work supported by the National Science Foundation (NSF) under Grant No. DUE-1930047. Any opinions, findings, interpretations, conclusions or recommendations expressed in this material are those of its authors and do not represent the views of the AAAS Board of Directors, the Council of AAAS, AAAS’ membership or the National Science Foundation.

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