Molecular Dynamics Modeling for the Determination of Elastic Moduli of Polymer-Single-Walled Carbon Nanotube Composites

A Shamsieva and A Evseev and I Piyanzina and O Nedopekin and D Tayurskii, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 11807 (2023).

DOI: 10.3390/ijms241411807

The use of carbon nanotubes to improve the mechanical properties of polymers is one of the promising directions in materials science. The addition of single-walled carbon nanotubes (SWCNTs) to a polymer results in significant improvements in its mechanical, electrical, optical, and structural properties. However, the addition of SWCNTs does not always improve the polymer properties. Also, when a certain content of SWCNTs is exceeded, the mechanical properties of the nanocomposite become worse. This article reports the results of computer simulations for predicting the mechanical properties of polymer/single-walled carbon nanotube nanocomposites. The efficiency of reinforcing polymer composites is considered depending on the concentration of carbon nanotubes in the polymer matrix, their size, and structure. The elastic moduli of the nanocomposites are predicted using computer simulations for unit cell tension (0.1%). General trends in the mechanical properties of composites with polypropylene (PP), poly(ethyl methacrylate) (PEMA), polystyrene (PS) matrices, and SWCNTs are shown.

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