材料科学
偶极子
分子动力学
石墨烯
方向(向量空间)
化学物理
电场
纳米颗粒
工作(物理)
悬挂(拓扑)
纳米技术
接触角
复合材料
计算化学
化学
物理
热力学
有机化学
几何学
数学
量子力学
同伦
纯数学
作者
Yu-Xia Dong,Zi-Tong Zhang,Xudong Zhang,Bing Cao
标识
DOI:10.1088/1361-648x/ad31be
摘要
Orientation regulation of nanoparticles in a suspension by an electric field is a powerful tool to tune its mechanical, thermal, optical, electrical properties etc. However, how molecular modification can affect the orientation of two-dimensional nanoparticles is still unclear. In this paper, the influence of molecular modification on the orientation of graphene nanosheets (GNS) in water was investigated through theoretical analyses and molecular dynamics (MD) simulations. Firstly, a new orientation angle model was proposed, which considers hydration effects, dipole moments and resistance torque. Then, MD simulations were conducted to investigate the effects of position, direction, type, and number of functional groups on the orientation of GNS. The trend observed in MD simulations is consistent with the proposed theoretical model. The results reveal that, under the combined influence of the dipole moment and hydration effects, the modification with hydrophilic functional groups can reduce the orientation angle from 21.31° to 8.34°, while the modification with hydrophobic functional groups increases it to 26.43°. Among the hydrophilic functional groups, orientation of hydroxylated GNS is the best. With an increase in the number of hydroxyl groups, orientation angle is decreased from 12.61° to 8.34°. This work can provide valuable guidance for the design of high-performance suspensions and composites, such as thermal smart materials with adjustable thermal conductivity and intelligent devices with tailored capabilities.
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