文献类型：期刊文献

英文题名：Aggregation of Graphene Flakes Under Electric Field: A Molecular Simulation Study

作者：Wang, Jiang Yang, Zaigui Shi, Yiping Wei, Guangxiang Li, Zhiling

第一作者：王江

通信作者：Wang, J[1]

机构：[1]Guizhou Inst Technol, Coll Sci, Boshi Rd, Guiyang 550025, Guizhou, Peoples R China

第一机构：贵州理工学院理学院

通信机构：corresponding author), Guizhou Inst Technol, Coll Sci, Boshi Rd, Guiyang 550025, Guizhou, Peoples R China.|贵州理工学院理学院;贵州理工学院;

年份：2026

卷号：11

期号：6

起止页码：10073-10088

外文期刊名：ACS OMEGA

收录：;Scopus(收录号：2-s2.0-105030366834);WOS:【SCI-EXPANDED(收录号:WOS:001679089300001)】；

基金：This material is based upon work supported by High-Level Talent Startup Fund at Guizhou Institute of Technology (2023GCC054), and Guizhou Provincial Science and Technology Projects (Grant No. Qian Ke He Ji Chu-ZK [2022] Yi Ban 183).

语种：英文

摘要：Graphene flakes, as two-dimensional materials, can self-assemble under certain conditions and have wide-ranging applications in industries from electronics to biomedicine due to their exceptional mechanical, thermal, and electrical properties. Recent studies indicate that single graphene flakes can be aligned by an external electric field (EF) in polar solvents like water. However, how their self-assembly behavior is influenced by the EF remains unclear. In this work, we use molecular dynamics (MD) simulations to explore the self-assembly of graphene flakes with different shapes and sizes under various EF conditions: static EF (SEF), alternating EF (AEF), and circularly polarized EF (CPEF). Our results reveal that different EF conditions significantly impact the number of pairwise bindings between flakes and the average size of the aggregates. In the absence of an EF, graphene flakes tend to form globular, round-like structures. When an EF is applied, particularly under SEF, the aggregates adopt a stretched configuration aligned with the field's direction, while AEF has a weaker alignment ability than SEF. Under CPEF, elongated aggregates rotate, following the field with a characteristic lag angle. Furthermore, while aggregates can explore more configurations under CPEF, the two-dimensional free energy landscape indicates that the stretched state is the most stable. This work deepens our understanding of how EFs influence the self-assembly of graphene flakes, potentially guiding future engineering applications for controlling the aggregation of graphene and other discotic molecules.