文献类型：期刊文献

英文题名：The alignment of graphene flakes by electric field: A molecular dynamics simulation study

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

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;[2]Guizhou Inst Technol, Sch Transportat Engn, 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：2025

卷号：163

期号：14

外文期刊名：JOURNAL OF CHEMICAL PHYSICS

收录：;EI(收录号：20254119313519);Scopus(收录号：2-s2.0-105018303108);WOS:【SCI-EXPANDED(收录号:WOS:001591724300006)】；

基金：This work was supported by the Guizhou Provincial Science and Technology Projects (Grant No. Qian Ke He Ji Chu-ZK [2022] Yi Ban 183); The High-Level Talent Startup Fund at the Guizhou Institute of Technology (Grant No. 2023GCC054); and the Guizhou Provincial Science and Technology Plan Project (Grant No. Qian Ke Tong Yan [2024] 379). In addition to these grants, we gratefully acknowledge the valuable contributions of Yichen Wang and Xianhui Shuai from Zunyi No. 4 Middle School.

语种：英文

外文关键词：Alignment - Electric fields - Electronics industry - Functional materials - Graphene - Graphene devices - Hydrogen - Hydrogen bonds - Induced polarization logging - Molecular dynamics - Solvents

摘要：Graphene, a two-dimensional carbon material with exceptional mechanical, thermal, and electrical properties, has widespread applications in industries ranging from electronics to biomedicine. External electric fields (EFs) have been shown to effectively align graphene flakes, enhancing their performance in coatings, nanocomposites, and anisotropic materials. While molecular dynamics simulations have extensively explored graphene's mechanical and thermal properties, as well as EF-induced alignment mechanisms, the role of solvent effects-particularly the influence of water's directional hydrogen-bonding network under EF-remains underexplored in rigid graphene systems. This work investigates how static EFs (SEFs), alternating EFs (AEFs), and circularly polarized EFs (CPEFs) influence the alignment of graphene flakes with varying sizes and shapes, focusing specifically on solvent-mediated effects. Our results show that the SEF and AEF can align graphene flakes such that their normal vectors point in the direction perpendicular to the EF, while the CPEF orients the flakes so that their normal vectors are perpendicular to the rotational plane of the CPEF. For symmetric flakes, a precessional behavior is observed, while for non-symmetric flakes, the principal axes rotate in sync with the CPEF, exhibiting a lag angle that depends on both the frequency of the CPEF and the aspect ratio of the flake. These findings contribute to a deeper understanding of EF-directed alignment in graphene and other rigid discotic molecules, offering valuable insights for applications in nanoelectronics, energy devices, and functional materials.