Abstract Multiwalled carbon nanotubes (MWCNTs) with physically absorbed pyrene derivatives containing a hydroxyl group are investigated as an effective filler for polybutylene terephthalate (PBT) composites. During extrusion, transesterification reaction occurred between the hydroxyl group of 1-pyrenebutanol (PBOH) and ester group of PBT, thereby grafting PBT onto MWCNTs. Reactions between PBT and 1-hydroxypyrene (POH) and 1-pyrenemethanol (PMOH) absorbed onto the MWCNTs were also observed. Compared to the POH and PMOH absorbed MWCNTs, the higher amount of PBT was grafted onto PBOH absorbed MWCNTs (PBOH-MWCNTs). Calculation results using the density functional theory suggest that the reactivity of PBT was higher with PBOH than that with POH and PMOH, due to the lowest free energy change at the rate determining step and most stable intermediate formation at the rate determining step for PBOH. PBT/PBOH-MWCNT composite exhibited the highest tensile strength and fatigue life. The highest reactivity of PBT with PBOH among the pyrene derivatives resulted in the greatest amount of PBT grafting onto the PBOH-MWCNTs, best interfacial adhesion between PBT and the PBOH-MWCNTs, and highest mechanical reinforcement in the PBT/PBOH-MWCNT composite.

中文翻译：

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具有非共价官能化多壁碳纳米管的聚对苯二甲酸丁二醇酯的反应性评估及其对复合增强材料的反应性影响

摘要 研究了物理吸附含有羟基的芘衍生物的多壁碳纳米管 (MWCNT) 作为聚对苯二甲酸丁二醇酯 (PBT) 复合材料的有效填料。在挤出过程中，1-芘丁醇（PBOH）的羟基与PBT的酯基发生酯交换反应，从而将PBT接枝到MWCNTs上。还观察到 PBT 与 1-羟基芘 (POH) 和 1-芘甲醇 (PMOH) 之间的反应，吸附在 MWCNT 上。与 POH 和 PMOH 吸收的 MWCNTs 相比，更高量的 PBT 接枝到 PBOH 吸收的 MWCNTs (PBOH-MWCNTs) 上。使用密度泛函理论的计算结果表明，PBT 与 PBOH 的反应活性高于与 POH 和 PMOH 的反应性，由于 PBOH 的速率确定步骤中的自由能变化最低，而中间体的形成在速率确定步骤中最稳定。PBT/PBOH-MWCNT 复合材料表现出最高的拉伸强度和疲劳寿命。在芘衍生物中，PBT 与 PBOH 的最高反应性导致最大量的 PBT 接枝到 PBOH-MWCNTs 上，PBT 和 PBOH-MWCNTs 之间的界面粘附最好，以及 PBT/PBOH-MWCNT 复合材料中最高的机械增强。