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Molecular dynamics and inverse micromechanical study of thermoelastic properties of epoxy/POSS nanocomposites

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Abstract

A molecular dynamics simulation study was conducted to identify the contributions of polyoligosilsesquioxane (POSS) nanoparticles to the thermoelastic behaviors of cross-linked epoxy nanocomposites. POSS nanoparticles functionalized using pre-cured epoxy were first embedded in an epoxy matrix and the resulting nanocomposites were then cured to a conversion ratio of 87 %. According to the volume fraction of the functionalized POSS nanoparticles, the stress-strain curves, coefficients of thermal expansion (CTEs), and glass transition temperatures of the nanocomposites were determined using a classical molecular potential model. Based on the efficient interfacial load transfer through the epoxy-functionalized structures at the interfaces between the POSS particles and epoxy matrices, the Young’s moduli and volumetric CTEs of the nanocomposites were effectively improved. Additionally, no clear reinforcing effects of the POSS nanoparticles were observed in the glass transition behaviors. Using the multi-inclusion model, the thermoelastic properties of effective POSS nanoparticle were determined from inverse micromechanical method.

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Acknowledgments

This research was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (No. 2020R1A2C1099749). This work was also supported by a Chung-Ang University Research Scholarship grant in 2019.

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Authors and Affiliations

  1. Mechanical Energy Engineering Division, School of Energy Systems Engineering, Chung-Ang University, Seoul, 06974, Korea

    Nahyun Yelim Ki, Seungjun Kwon, In Seok Jeon, Hyung Jun Choi & Seunghwa Yang

  2. School of Mechanical and Aerospace Engineering, Seoul National University, Seoul, 08826, Korea

    Jong-Gu Lee

Authors
  1. Nahyun Yelim Ki
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  2. Seungjun Kwon
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  3. In Seok Jeon
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  4. Hyung Jun Choi
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  5. Jong-Gu Lee
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  6. Seunghwa Yang
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Corresponding author

Correspondence to Seunghwa Yang.

Additional information

Nahyun(Yelim) Ki received her B.S. degree in Engineering from Chung-Ang University, Korea, in 2019. She is currently a Researcher at the Korea Research Institute of Chemical Technology. Her research interests include the molecular modeling of biodegradable polymers, piezo-elastic materials, and multifunctional nanocomposites.

Seungjun Kwon is a fourth-year B.S. student of Energy System Engineering at Chung-Ang University, Korea. His research interests include the analysis of thermoprotective polymers and thermal decomposition simulations of POSS-based nanocomposites.

Inseok Jeon received his B.S. degree in Engineering from Chung-Ang University, Korea, in 2019. He is currently a Ph.D. student of the Graduate School of Engineering of Chung-Ang University. His research interests include the molecular modeling of multifunctional nanocomposites for long-term durability.

Seunghwa Yang is an Associate Professor of Energy System Engineering at Chung-Ang University, Seoul, Korea. He received his Ph.D. in Mechanical Engineering from Seoul National University in 2011. His main research interests include the atomistic modeling of soft materials, sequential multiscale modeling of multifunctional composites, nanocarbon defect engineering, and micromechanics.

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Ki, N.Y., Kwon, S., Jeon, I.S. et al. Molecular dynamics and inverse micromechanical study of thermoelastic properties of epoxy/POSS nanocomposites. J Mech Sci Technol 35, 3059–3067 (2021). https://doi.org/10.1007/s12206-021-0628-7

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  • DOI: https://doi.org/10.1007/s12206-021-0628-7

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