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


Vol. 22,  No. 8, pp. 2306-2315, Aug.  2021
10.1007/s12221-021-0720-8


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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 琯, y, and u. 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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  Cite this article

[IEEE Style]

A. S. a. E. A. U. M. D. S. f. T. P. o. S. F. E. Nanocomposites, "A Semi-analytical and Experimental Approach Using Molecular Dynamic Simulation for Thermo-mechanical Properties of Surface Functionalized Epoxy/Polyurethane/MWCNT/ZnMoO4 Nanocomposites," Fibers and Polymers, vol. 22, no. 8, pp. 2306-2315, 2021. DOI: 10.1007/s12221-021-0720-8.

[ACM Style]

A Semi-analytical and Experimental Approach Using Molecular Dynamic Simulation for Thermo-mechanical Properties of Surface Functionalized Epoxy/Polyurethane/MWCNT/ZnMoO4 Nanocomposites. 2021. A Semi-analytical and Experimental Approach Using Molecular Dynamic Simulation for Thermo-mechanical Properties of Surface Functionalized Epoxy/Polyurethane/MWCNT/ZnMoO4 Nanocomposites. Fibers and Polymers, 22, 8, (2021), 2306-2315. DOI: 10.1007/s12221-021-0720-8.

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