Molecular dynamics simulation of the mechanical properties of CNT- polyoxymethylene composite with a reactive forcefield

K Islam and S Saha and AKM Masud, MOLECULAR SIMULATION, 46, 380-387 (2020).

DOI: 10.1080/08927022.2020.1711904

Carbon Nanotubes (CNTs) are potential additives to polymeric materials as they can enhance the mechanical, structural, and electronic properties of the resulting polymeric composite. However, the improvement of different properties is not always guaranteed and the results usually depend on the specific polymer used, along with the quality and quantity of CNTs used in the polymer composite. In this work, a reactive force field (ReaxFF) is applied to perform molecular dynamics (MD) simulation to determine the change in mechanical properties of single-walled carbon nanotube (SWCNT)-reinforced Polyoxymethylene (POM) composite. We have varied the diameter of CNTs from 0.542 to 1.08 nm keeping the temperature constant at room temperature (300 K) and observed a significant change in the resulting mechanical property. Volume fraction of CNT and temperature are also varied and the results are presented through a stress-strain plot. After that, our Molecular Dynamics (MD) simulation result of CNT is compared with existing literature for code validation. Dependence of mechanical property on the interaction energy, fracture mechanism, and reasons behind it are discussed elaborately. It is clear from the results that the use of SWCNT in the polymer matrix of POM significantly improves the mechanical property of SWCNT-reinforced POM composite.

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