Self-assembled nanocapsules in water: a molecular mechanistic study
Self-assembled nanocapsules in water: a molecular mechanistic study
复制标题
水中自组装纳米胶囊：分子机制研究
DOI：
10.1039/c7cp02631e
复制
发表时间：
2017
影响因子：
3.3
通讯作者：
Chen Xi
中科院分区：
文献类型：
--
作者：
Xiao Hang;Shi Xiaoyang;Chen Xi
采用分子动力学模拟方法研究了单端开口碳纳米管在水溶液中的自组装机理。结果表明，两个不同直径的一端开口的碳纳米管可以同轴自组装成纳米胶囊。所形成的纳米胶囊在环境条件下在水溶液中是稳定的，并且由于纳米胶囊的两个部分之间的货车德瓦尔斯相互作用，纳米胶囊内部的压力远高于环境压力。系统地探讨了归一化半径差、归一化管间距和碳纳米管对长径比对碳纳米管性能的影响。利用从头算分子动力学模拟研究了纳米胶囊的电场响应，结果表明，由于碳原子的极化，纳米胶囊可以通过施加外电场打开。这一发现不仅揭示了一种简单而强大的纳米胶囊自组装机制，而且还支持了药物输送，纳米反应器等方面的潜在创新。
The self-assembly mechanism of one-end-open carbon nanotubes (CNTs) suspended in an aqueous solution was studied by molecular dynamics simulations. It was shown that two one-end-open CNTs with different diameters can coaxially self-assemble into a nanocapsule. The nanocapsules formed were stable in aqueous solution under ambient conditions, and the pressure inside the nanocapsule was much higher than the ambient pressure due to the van der Waals interactions between the two parts of the nanocapsule. The effects of the normalized radius difference, normalized inter-tube distance and aspect ratio of the CNT pairs were systematically explored. The electric field response of the nanocapsules was studied using ab initio molecular dynamics simulations, which shows that the nanocapsules can be opened by applying an external electric field, due to the polarization of carbon atoms. This discovery not only sheds light on a simple yet robust nanocapsule self-assembly mechanism, but also underpins potential innovations in drug delivery, nano-reactors, etc.