Faculty of Mechanical Engineering, University Campus 2, University of Guilan, Rasht, Iran.
Faculty of Mechanical Engineering, University of Guilan, P.O. Box 3756, Rasht, Iran.
J Mol Graph Model. 2022 Mar;111:108086. doi: 10.1016/j.jmgm.2021.108086. Epub 2021 Nov 27.
The mechanical characteristics of reinforced polymer nanocomposites with Hydrogen (H)- and Fluorine (F)-functionalized silicon carbide nanotubes (H-and F-fSiCNTs) are investigated herein using molecular dynamics (MD) simulations. The effects of covalent functionalization and chirality of SiCNT, and diverse polymer materials on Young's modulus, maximum stress, and strain to the failure point, as well as strain energy are studied. The results reveal that by increasing the functionalization degree, the maximum stress, maximum strain, elastic modulus, and strain energy decrease. The tensile strength of polymer nanocomposites containing SiCNT is higher than that of pure polymer and polymers containing functionalized silicon carbide nanotubes (fSiCNTs). It is also found that the incorporation of fSiCNT into the polymer matrix (fSiCNT/polymer) gives rise to a considerable improvement in the ultimate strength of nanocomposites compared to the pure polymer. Polymer nanocomposites reinforced by armchair SiCNTs and fSiCNTs withstand higher maximum stresses and possess less longitudinal Young's modulus as compared to the same systems comprising zigzag nanotubes. In every percent of functionalization, the zigzag F-fSiCNT/polymer tends to have a higher Young's modulus as compared to the zigzag H-fSiCNT/polymer. Similarly, the armchair F-fSiCNTs incorporated into the polyethylene (PE) matrix (F-fSiCNTs/PE) are stiffer than the armchair H-fSiCNTs/PE in each weight of functionalization. Moreover, the armchair fSiCNTs/polymer nanocomposites show higher storage of strain energy in comparison with their zigzag counterparts.
本文通过分子动力学（MD）模拟研究了含氢（H）和氟（F）功能化碳化硅纳米管（H-和 F-fSiCNTs）的增强聚合物纳米复合材料的力学性能。研究了 SiCNT 的共价功能化和手性以及不同聚合物材料对杨氏模量、最大应力、失效点应变以及应变能的影响。结果表明，随着功能化程度的增加，最大应力、最大应变、弹性模量和应变能降低。含 SiCNT 的聚合物纳米复合材料的拉伸强度高于纯聚合物和含功能化碳化硅纳米管（fSiCNTs）的聚合物。还发现，将 fSiCNT 掺入聚合物基体（fSiCNT/聚合物）可显著提高纳米复合材料的极限强度，与纯聚合物相比。与包含锯齿形纳米管的相同体系相比，扶手椅 SiCNT 和 fSiCNT 增强的聚合物纳米复合材料能够承受更高的最大应力，并且纵向杨氏模量更低。在每个功能化百分比中，与 zigzag H-fSiCNT/polymer 相比，zigzag F-fSiCNT/polymer 具有更高的杨氏模量。同样，在每个功能化重量下，嵌入聚乙烯（PE）基体的 armchair F-fSiCNTs（F-fSiCNTs/PE）比 armchair H-fSiCNTs/PE 更硬。此外，与锯齿形相比，armchair fSiCNTs/polymer 纳米复合材料具有更高的应变能储存。
