Jilin Provincial Key Laboratory for Numerical Simulation, Jilin Normal University, Siping, Jilin, P. R. China.
Beijing Institute of Mechanical and Electrical Engineering, Beijing, P. R. China.
PLoS One. 2021 Sep 22;16(9):e0257589. doi: 10.1371/journal.pone.0257589. eCollection 2021.
In the present work, non-equilibrium molecular dynamics (MD) simulations are used to investigate the flow of liquid water between two metallic solid atomistic smooth walls. The present work focuses on the combined effect of external electric field and driving force on the slip behaviour and structure of liquid water at the solid-water interface. The upper wall of the set model is positively charged, and the lower wall of the model is negatively charged. The simulation results show that as the driving force increases, the slip length also increases. At a given driving force, no matter how the electric field intensity changes, there is almost no change in the slip length, so the slip length is independent of the electric field strength. In addition, the results found that there is a linear relationship between the slip length and the normalised main peak of the static structure factor under different driving forces.
在本工作中,我们使用非平衡分子动力学(MD)模拟来研究在两个金属固体原子光滑壁之间的液体水的流动。本工作重点研究外电场和驱动力对固-水界面处液体水滑移行为和结构的综合影响。模型的上壁带正电荷,而下壁带负电荷。模拟结果表明,随着驱动力的增加,滑移长度也增加。在给定的驱动力下,无论电场强度如何变化,滑移长度几乎没有变化,因此滑移长度与电场强度无关。此外,研究结果发现,在不同驱动力下,滑移长度与静态结构因子的归一化主峰之间存在线性关系。