Structure and dynamics of water at the mackinawite (001) surface

Terranova Umberto; de Leeuw Nora H.

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Structure and dynamics of water at the mackinawite (001) surface

机译：麦基磁铁矿（001）表面的水的结构和动力学

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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. (C) 2016 AIP Publishing LLC.

机译：我们提出了分子动力学研究中的水与麦基沸石（001）表面的界面上的水的性质。我们发现第一层中的水的特征在于其结构特性，使人联想到疏水性底物，而在第二层之外又恢复了整体性能。另外，我们表明，与大块矿物相比，矿物表面降低了界面水的流动性。最后，我们讨论了在高温高压下模拟水引入的重要差异，这是与地球化学有关的一种情况。（C）2016 AIP出版有限责任公司。

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《The Journal of Chemical Physics》 |2016年第9期|共7页
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Terranova Umberto; de Leeuw Nora H.;
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1. Structure and dynamics of water at the mackinawite (001) surface [J] . Terranova Umberto, de Leeuw Nora H. The Journal of Chemical Physics . 2016,第9期

机译：麦基磁铁矿（001）表面的水的结构和动力学
2. DFT-D2 Study of the Adsorption and Dissociation of Water on Clean and Oxygen-Covered {001} and {011} Surfaces of Mackinawite (FeS) [J] . Dzade N. Y., Roldan A., de Leeuw N. H. The journal of physical chemistry, C. Nanomaterials and interfaces . 2016,第38期

机译：DFT-D2研究在干净的和氧气覆盖的Mackinawite（FeS）的{001}和{011}表面上水的吸附和解离
3. Structure, energetics, and dynamics of water adsorbed on the muscovite (001) surface: A molecular dynamics simulation [J] . Wang JW, Kalinichev AG, Kirkpatrick RJ, The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2005,第33期

机译：吸附在白云母（001）表面上的水的结构，能量学和动力学：分子动力学模拟
4. CONTACT LINE DYNAMICS OF WATER DROPLETS SPREADING ON NANO-STRUCTURED TEFLON SURFACES IN DROPWISE CONDENSATION [C] . Lei Zhao, Jiangtao Cheng ASME Heat Transfer Conference . 2017

机译：逐馏凝结纳米结构特氟隆表面的水滴接触线动力学
5. Helium atom scattering investigations of surface structure evolution and vibrational dynamics during deposition of phosphine and tin on copper(001) surfaces. [D] . Goncharova, Lyudmila. 2003

机译：磷和锡在铜（001）表面沉积过程中氦原子散射研究的表面结构演变和振动动力学。
6. Weakly bound water structure bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations [O] . Ying Chen, Eric J. Bylaska, John H. Weare 2017

机译：针铁矿（100）表面/水界面的弱束缚水结构键价饱和度和水动力学：从头算动力学模拟
7. DFT-D2 Study of the Adsorption and Dissociation of Water on Clean and Oxygen-Covered {001} and {011} Surfaces of Mackinawite (FeS) [O] . Dzade N. Y., Roldan Martinez Alberto, De Leeuw Nora 2016

机译：DFT-D2研究了在干净且经氧气覆盖的马基诺石（FeS）表面上{001}和{011}上水的吸附和解离

Structure and dynamics of water at the mackinawite (001) surface

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