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A Semi-analytical and Experimental Approach Using Molecular Dynamic Simulation for Thermo-mechanical Properties of Surface Functionalized Epoxy/Polyurethane/MWCNT/ZnMoO4 Nanocomposites

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Abstract

In this research, the effect of ZnMoO4 nanoparticles (ZM NPs: A) and multi-wall carbon nanotubes (MWCNT: B) on the tensile strength of the epoxy/polyurethane (EP) matrix was investigated using the response surface methodology (RSM). This model was examined through an experimental procedure, and the results illustrated that the RSM was an appropriate tool for optimizing ε, σy, and σu. In addition, due to the importance of the interaction energy (Eint.) for understanding chemical reactions, the Eint. of the SWCNT-COOH, ZM NPs and SWCNT-COOH/ZM particles with the EP/PU polymers was assessed using the molecular dynamic (MD) simulation. The results revealed that the Eint., values for the EP/PU/ZM, EP/PU/SWCNT-COOH, EP/PU/ZM/SWCNT-COOH nanocomposites were −31.08, −18.18, and −50.33 eV, respectively. Therefore, the Eint. values between EP/PU and ZM/SWCNT-COOH was obviously higher than that of the EP/PU/CNT and EP/PU/ZM specimens.

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Authors and Affiliations

  1. Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Kashan, 8731753153, Iran

    Marzieh Sarafrazi & Masood Hamadanian

  2. Department of Solid Mechanics, Faculty of Mechanical Engineering, University of Kashan, Kashan, 8731753153, Iran

    Ahmad Reza Ghasemi

  3. Institute of Nanoscience and Nano Technology, University of Kashan, Kashan, 8731753153, Iran

    Masood Hamadanian

Authors
  1. Marzieh Sarafrazi
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  2. Ahmad Reza Ghasemi
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  3. Masood Hamadanian
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Correspondence to Ahmad Reza Ghasemi.

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Sarafrazi, M., Ghasemi, A.R. & Hamadanian, M. A Semi-analytical and Experimental Approach Using Molecular Dynamic Simulation for Thermo-mechanical Properties of Surface Functionalized Epoxy/Polyurethane/MWCNT/ZnMoO4 Nanocomposites. Fibers Polym 22, 2306–2315 (2021). https://doi.org/10.1007/s12221-021-0720-8

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  • DOI: https://doi.org/10.1007/s12221-021-0720-8

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