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Mechanical response of polymer/BN composites investigated by molecular dynamics method

Journal of Materials Research volume 37, pages 4533–4543 (2022)Cite this article

Abstract

Boron nitride (BN) nanomaterials are being proposed as reinforcement materials in the next-generation structural composite materials for aerospace applications. Considering that the polymer/reinforcement interface characteristics can significantly affect the bulk-level properties, we focus on the representative cases of cyanate esters, epoxy, and bismaleimide (BMI) resins forming interfaces with a bilayer BN. While the fluorinated cyanate ester interface demonstrates lower interaction energy than non-fluorinated cyanate ester due to steric hindrance provided by fluorine groups, BMI shows higher interaction energy than epoxy because of the planarity of BMI. Calculations simulating pull-apart transverse tension experiments using molecular dynamics find that the non-fluorinated ester interface exhibits higher peak strength and stiffness than the fluorinated interface. On the other hand, the epoxy/BN interface is predicted to have significantly lower toughness than the BMI/BN interface. The results based on interaction energy and pull-apart transverse tension show that the BMI with BN can be considered superior to epoxy and ester polymers with BN.

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Acknowledgments

This research was funded by NASA's Space Technology Research Institute (STRI) under Grant NNX17AJ32G for Ultra-Strong Composites by Computational Design (US-COMP). MD simulation results were obtained using a high-performance computing cluster-SUPERIOR at Michigan Technological University in this publication.

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Authors and Affiliations

  1. Department of Physics, Michigan Technological University, Houghton, MI, 49931, USA

    Geeta Sachdeva & Ravindra Pandey

  2. Department of Mechanical Engineering and Engineering Mechanics, Michigan Technological University, Houghton, MI, 49931, USA

    Sagar U. Patil, Swapnil S. Bamane, Prathamesh P. Deshpande & Gregory M. Odegard

  3. Oak Ridge Institute for Science and Education, Oak Ridge, TN, 37830, USA

    William A. Pisani

  4. US Army Engineer Research and Development Center, Vicksburg, MS, 39180, USA

    William A. Pisani

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  1. Geeta Sachdeva
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  2. Sagar U. Patil
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Correspondence to Geeta Sachdeva or Gregory M. Odegard.

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Sachdeva, G., Patil, S.U., Bamane, S.S. et al. Mechanical response of polymer/BN composites investigated by molecular dynamics method. Journal of Materials Research 37, 4533–4543 (2022). https://doi.org/10.1557/s43578-022-00725-9

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Keywords

  • Cyanate ester
  • Boron nitride
  • Pull-apart
  • Molecular dynamics
  • Epoxy
  • BMI

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