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Comparison of water nanodroplet properties on different graphite-based substrates
Aip Advances ( IF 1.6 ) Pub Date : 2021-03-03 , DOI: 10.1063/5.0042414
Monojoy Goswami 1 , Navin Kumar 2 , Yuzhan Li 2 , Orlando Rios 3 , Damilola O. Akamo 4 , Jason Hirschey 5 , Tim J. LaClair 2 , Kyle R. Gluesenkamp 2
Affiliation  

The molecular structure and dynamics of water differ considerably at various interfaces. We compare the interfacial water structure–property relationship on three different carbon substrates, namely, amorphous carbon, compressed expanded natural graphite, and pure graphite by utilizing atomistic molecular dynamics simulations. The effect of different substrates on the structural and dynamical properties of water can readily be observed. The density distributions parallel and normal to the substrates show oblate droplet structures. The normal to the substrate water distribution shows a strong hydration layer at the interface that does not vary with substrates. However, the disparity in the structure and dynamics on three different substrates shows that the surface morphologies of the substrates are critical for determining nanoscale water properties. Furthermore, it is observed that the formation of an interfacial water layer or the hydration layer is a direct consequence of both water “confinement” at the nanoscale and “attraction” between water molecules and the carbon substrates.

中文翻译:

不同石墨基基材上水纳米滴性能的比较

水的分子结构和动力学在各种界面处都存在很大差异。通过利用原子分子动力学模拟,我们比较了三种不同碳基质(无定形碳,压缩膨胀的天然石墨和纯石墨)上的界面水结构与性质的关系。可以很容易地观察到不同基质对水的结构和动力学性质的影响。平行于基底且垂直于基底的密度分布显示出扁圆的液滴结构。基材水分布的法线在界面处显示出很强的水合层,并且不会随基材而变化。然而,在三种不同基质上的结构和动力学差异表明,基质的表面形态对于确定纳米级水的性质至关重要。此外,观察到界面水层或水合层的形成是纳米级的水“约束”和水分子与碳基质之间“吸引”的直接结果。
更新日期:2021-03-31
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