Distinct Chemistries Explain Decoupling of Slip and Wettability in Atomically Smooth Aqueous Interfaces,The Journal of Physical Chemistry Letters

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Distinct Chemistries Explain Decoupling of Slip and Wettability in Atomically Smooth Aqueous Interfaces
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2021-09-13 , DOI: 10.1021/acs.jpclett.1c02828
Anthony R Poggioli _{1,

2} , David T Limmer _{1,

2,

3,

4}

Affiliation

Despite essentially identical crystallography and equilibrium structuring of water, nanoscopic channels composed of hexagonal boron nitride and graphite exhibit an order-of-magnitude difference in fluid slip. We investigate this difference using molecular dynamics simulations, demonstrating that its origin is in the distinct chemistries of the two materials. In particular, the presence of polar bonds in hexagonal boron nitride, absent in graphite, leads to Coulombic interactions between the polar water molecules and the wall. We demonstrate that this interaction is manifested in a large typical lateral force experienced by a layer of oriented hydrogen atoms in the vicinity of the wall, leading to the enhanced friction in hexagonal boron nitride. The fluid adhesion to the wall is dominated by dispersive forces in both materials, leading to similar wettabilities. Our results rationalize recent observations that the difference in frictional characteristics of graphite and hexagonal boron nitride cannot be explained on the basis of the minor differences in their wettabilities.

中文翻译：

不同的化学成分解释了原子级光滑水界面中滑移性和润湿性的解耦

尽管水的晶体学和平衡结构基本相同，但由六方氮化硼和石墨组成的纳米级通道在流体滑移方面表现出数量级的差异。我们使用分子动力学模拟来研究这种差异，证明其起源于两种材料的不同化学性质。特别是，石墨中不存在的六方氮化硼中极性键的存在导致极性水分子和壁之间的库仑相互作用。我们证明这种相互作用表现在壁附近的一层定向氢原子所经历的大的典型横向力，导致六方氮化硼中的摩擦增强。流体对壁的粘附受两种材料的色散力支配，导致类似的润湿性。我们的结果使最近的观察结果合理化，即石墨和六方氮化硼摩擦特性的差异不能基于它们润湿性的微小差异来解释。

更新日期：2021-09-23

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