Structure and dynamics of water at the mackinawite (001) surface.
Structure and dynamics of water at the mackinawite (001) surface.
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DOI：
10.1063/1.4942755
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发表时间：
2016-03
期刊：
影响因子：
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通讯作者：
U. Terranova;N. D. de Leeuw
中科院分区：
文献类型：
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作者：
U. Terranova;N. D. de Leeuw
我们提出了一个分子动力学研究的性质的水在界面处的mackinawite（001）表面。我们发现第一层中的水的特征在于使人联想到疏水性基材的结构性质，而第二层之外的本体行为被恢复。此外，我们表明，矿物表面减少了流动性的界面水相比，散装。最后，我们讨论了在高温高压条件下模拟水引入的重要差异，这是一种与地球化学相关的情景。
We present a molecular dynamics investigation of the properties of water at the interface with the mackinawite (001) surface. We find water in the first layer to be characterised by structural properties which are reminiscent of hydrophobic substrates, with the bulk behaviour being recovered beyond the second layer. In addition, we show that the mineral surface reduces the mobility of interfacial water compared to the bulk. Finally, we discuss the important differences introduced by simulating water under conditions of high temperature and pressure, a scenario relevant to geochemistry.