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The behaviour of water on the surface of kaolinite with an oscillating electric field

机译:振荡电场下水在高岭石表面的行为

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A quantitative understanding of oscillating electric field effects on the behaviour of water on the surface of kaolinite is vital for research in the field of clay–water systems. The behaviour of water molecules on the (0 0 1) and (0 0 ?1) surfaces of kaolinite are systematically investigated in the absence or presence of an oscillating electric field using molecular dynamics simulations. The simulated results demonstrate that the applied oscillating electric fields parallel to kaolinite surface contribute to decreased amounts of adsorbed water molecules on the (0 0 1) surface of kaolinite. The oscillating electric field performs an inconspicuous effect on the adsorption of water on the (0 0 ?1) surface of kaolinite. The behaviour of water on the surface of kaolinite will be impacted more severely by oscillating electric fields. Our results demonstrate that water molecules will rotate following the directions of the applied fields, which causes the decrease of hydrogen bonds, and thus, the weaker water–kaolinite interactions due to the applied field drive water molecules away from kaolinite surfaces. These results are of significance to understand the mechanisms of the oscillating electric fields affecting the behaviour of clay–water systems.
机译:定量了解振荡电场对高岭石表面水行为的影响,对于粘土-水系统领域的研究至关重要。使用分子动力学模拟系统地研究了在不存在或存在振荡电场的情况下水分子在高岭石的(0 0 1)和(0 0?1)表面上的行为。模拟结果表明,平行于高岭石表面施加的振荡电场有助于减少高岭石(0 0 1)表面上吸附的水分子的数量。振荡电场对水在高岭石的(0 0?1)表面上的吸附作用不显着。水在高岭石表面的行为将受到振荡电场的更严重影响。我们的结果表明,水分子将沿着施加电场的方向旋转,这会导致氢键的减少,因此,由于施加电场而导致的水-高岭土相互作用较弱,从而使水分子远离高岭石表面。这些结果对于理解振荡电场影响粘土-水系统行为的机制具有重要意义。

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