Crosslinking and interfacial behavior of carboxylic functionalized carbon nanotube Epon nanocomposites: a molecular dynamic simulation approach
Crosslinking and interfacial behavior of carboxylic functionalized carbon nanotube Epon nanocomposites: a molecular dynamic simulation approach
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羧基功能化碳纳米管Epon纳米复合材料的交联和界面行为：分子动力学模拟方法
DOI：
10.1007/s42452-019-1441-0
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发表时间：
2019
影响因子：
2.6
通讯作者：
Jeelani, Shaik
中科院分区：
文献类型：
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作者：
Syed, Farooq;Zainuddin, Shaik;Willis, Andrea;Hosur, Mahesh;Jeelani, Shaik
我们实施了分子动力学模拟研究单壁碳纳米管（SWCNT）和羧基（-COOH）功能化的SWCNT的Epon 862纳米复合材料的交联和界面行为的影响。结果显示，与对照系统（不含CNT）相比，在Epon系统中引入对照SWCNT使交联降低8-12%。Epon 862和Epikure-W的分子改变了它们的构象，并在平行于包裹纳米管的表面的方向上排列。此外，没有发现聚合物和单壁碳纳米管之间的界面结合。然而，在单壁碳纳米管表面上引入-COOH官能团导致交联增加，并导致聚合物和纳米管界面之间形成强键。发现Epon/COOH-SWCNT系统中的能量显著增加，导致与Epon/SWCNT对应物相比界面强度增加33%。Epon/SWCNT样品的拔出模拟显示在界面处分离，没有聚合物原子附着到CNT。相反，在聚合物链中观察到键拉伸和断裂，而在Epon/COOH-SWCNT样品中观察到强界面。这项研究揭示了纳米管和聚合物之间的nanolevel相互作用，否则不可能通过实验技术，并导致认知的功能化单壁碳纳米管与-COOH基团可以建立一个强大的网络与环氧链和显着提高界面性能，特别是对于应用程序的界面是至关重要的。
We implemented molecular dynamics simulations to study the effect of single-walled carbon nanotube (SWCNT) and carboxylic (–COOH) functionalized SWCNT on the crosslinking and interfacial behavior of Epon 862 nanocomposite. Results showed that the introduction of control SWCNT in the Epon system reduced the crosslinking by 8–12% in comparison to control system (without CNT). The molecules of Epon 862 and Epikure-W changed their conformation and aligned themselves in the direction parallel to the surface wrapping the nanotubes. Also, no interfacial bonding was found between the polymer and SWCNT. However, the introduction of the –COOH functional groups on the surface of SWCNT lead to increase in crosslinking and resulted in a strong bond formation between the polymer and nanotube interphase. A significant increase in energy was found in Epon/COOH-SWCNT systems that lead to an increase of 33% in interfacial strength in comparison to Epon/SWCNT counterpart. The pullout simulations of Epon/SWCNT samples showed separation at the interphase with no polymer atoms attached to CNT. In contrast, bond stretching and breakage were observed in the polymer chain, whereas, a strong interphase was observed in Epon/COOH-SWCNT samples. This study reveals the nanolevel interactions between the nanotubes and polymers which otherwise not possible through experimental techniques, and lead to cognize that the functionalization of SWCNT with –COOH groups can establish a strong network with the epoxy chain and significantly enhance the interfacial properties particularly for applications where the interphase is critical.
DOI：
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发表时间：
2005
期刊：
影响因子：
--
作者：
G. Odegard;T. Clancy;T. Gates
通讯作者：
T. Gates