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Epoxy/Amine Mixture at Room Temperature Built with PackMol

Edward Joseph Michaud IV
Department of Engineering Science and Mechanics, University of Tennessee

Epoxy is a commonly-used thermosetting resin that has a wide variety of uses. One such use is the involvement in high- performance structures in automobiles and airplanes. It is important to understand how this mixture behaves at the microscale, particularly for interfacial viewmodels. On such a miniscule lengthscale, it can be quite difficult to accomplish accurate studies in the lab. Therefore, we can create molecule dynamics (MD) simulations to gain an understanding of the system. This model shows an epoxy and amine mixture that, with minimal equilibration, represents the density of the ideal mixture.[1] Previous attempts at this setup have failed due to poor input configuration. Through work with PackMol, I can dictate molecule positions with much more flexibility, allowing for the epoxy/amine mixture (top) and the MSE initials (bottom) using simple boxes.

Interactive Structures

Color Legend:

  • red = epoxy molecules
  • blue = amine molecules

Course code made of water (letters) and nitrogen gas (background)

Color Legend:

  • red = oxygen
  • white = hydrogen
  • blue = nitrogen


[1] S. Yamamoto, R. Kuwahara, M. Aoki, A. Shundo, and K. Tanaka, "Molecular Events for an Epoxy-Amine System at a Copper Interface," ACS Appl. Polym. Mater., vol. 2, no. 4, pp. 1474-1481, Apr. 2020, doi: 10.1021/acsapm.9b01154

posted: May 2022.
updated: May 2022.