Slip length and structure of liquid water flowing past atomistic smooth charged walls

XR Geng and M Yu and W Zhang and QW Liu and XP Yu and Y Lu, SCIENTIFIC REPORTS, 9, 18957 (2019).

DOI: 10.1038/s41598-019-55491-2

In this work, the slip behavior and structure of liquid water flowing between two charged solid planar walls were investigated using non- equilibrium molecular dynamics simulations. The upper and lower walls are positive and negative charged, respectively. It was shown that the slip length increases at smaller water-solid interaction energy and become smaller with increasing the surface charge density. At the largest surface charge density, the slip length nearly independent of the water-solid interaction energy. The relationship between the slip length and surface charge density and water-solid interaction energy was rationalized by considering the static structure factor of liquid water. Interestingly, the positive charged surface induces less ordering structure and larger slip at the small surface charge density than that by the negative charged surface. While, at large surface charge density, the opposite correlation is observed. Furthermore, we find that the relationship between the slip length and the normalized main peak of static structure factor collapses onto a single curve for different water-solid interaction energies and surface charge densities. The results of the present work open perspectives for modeling complex systems with combined effects of surface charge and wettability.

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