Guo Yifan, Li Ying, Wei Wei, Su Junhua, Li Jinyang, Shang Yanlei, Wang Yong, Xu Xiaoling, Hui David, Zhou Zuowan
Key Laboratory of Advanced Technologies of Materials (Ministry of Education), School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China.
Research Institute of Frontier Science, Southwest Jiaotong University, Chengdu 610031, China.
Nanomaterials (Basel). 2022 Jul 20;12(14):2486. doi: 10.3390/nano12142486.
The dynamic behaviors of aniline cation (ANI) intercalating into graphite interlayers are systematically studied by experimental studies and multiscale simulations. The in situ intercalation polymerization designed by response surface methods implies the importance of ultrasonication for achieving the intercalation of ANI. Molecular dynamics and quantum chemical simulations prove the adsorption of ANI onto graphite surfaces by cation-π electrostatic interactions, weakening the π-π interactions between graphene layers. The ultrasonication that follows breaks the hydrated ANI clusters into individual ANI. Thus, the released positive charges of these dissociative cations and reduced steric hindrance significantly improve their intercalation ability. With the initial kinetic energy provided by ultrasonic field, the activated ANI are able to intercalate into the interlayer of graphite. This work demonstrates the intercalation behaviors of ANI, which provides an opportunity for investigations regarding organic-molecule-intercalated graphite compounds.
通过实验研究和多尺度模拟，系统地研究了苯胺阳离子（ANI）嵌入石墨层间的动力学行为。响应面法设计的原位插层聚合表明超声处理对于实现ANI插层的重要性。分子动力学和量子化学模拟证明了ANI通过阳离子-π静电相互作用吸附在石墨表面，削弱了石墨烯层之间的π-π相互作用。随后的超声处理将水合的ANI簇分解为单个ANI。因此，这些解离阳离子释放的正电荷和降低的空间位阻显著提高了它们的插层能力。在超声场提供的初始动能作用下，活化的ANI能够嵌入石墨层间。这项工作展示了ANI的插层行为，为研究有机分子插层石墨化合物提供了契机。
Zotero 插件
