Molecular Dynamics Simulation of Effect of Carbon Nanotube Diameter on Properties of Crosslinked Epichlorohydrin Rubbers

• Published in: Polymers Vol. 16; no. 17; p. 2419
• Main Authors: Wang, Zepeng, Li, Xinyan, Yu, Liangchen, Song, Junping
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 26-08-2024
• Subjects: Carbon black; Carbon nanotubes; Crosslinking; Diameters; Distribution functions; Electrons; Energy distribution; Epichlorohydrin; epichlorohydrin rubber; Glass transition temperature; Liquor; mechanical properties; Molecular dynamics; molecular dynamics simulation; Radial distribution; Rubber; Sulfur; Temperature; Tensile strength; China; Japan; carbon nanotubes; epichlorohydrin rubber; crosslinking; mechanical properties; molecular dynamics simulation
• ISSN: 2073-4360; 2073-4360
• DOI: 10.3390/polym16172419

Molecular dynamics simulation (MD) technology can be used to simulate and study the physicochemical properties of polymer materials on the basis of material data obtained in traditional experiments. In this study, we use MD to construct models of crosslinked carbon nanotubes/epichlorohydrin rubber composites with different carbon nanotube diameters and study the effect of CNT tube diameter on crosslinked ECO. The results show that with the increase in CNT tube diameter, the contact area between the CNTs and rubber matrix increases, the interaction force is enhanced, the free volume fraction of rubber matrix decreases by 21.36%, the glass transition temperature increases by 6.5%, the mean square displacement decreases, the radius of gyration decreases by 3.18 Å, and the radial distribution function of the C-atom group and the H-atom group in the system gradually decreases. The binding energy between the two is elevated, which in turn verifies the enhancement of the interaction force.