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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Aqua ions-graphene interfacial and confinement behavior: Insights from isobaric-isothermal molecular dynamics
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Aqua ions-graphene interfacial and confinement behavior: Insights from isobaric-isothermal molecular dynamics

机译：水族离子-石墨烯的界面和约束行为：等压-等温分子动力学的见解

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摘要

We carry out a systematic microstructural characterization of the solid-fluid interface (SFI) of water and simple metal chloride aqueous solutions in contact with a freestanding plate or with two such plates separated by an interplate distance 0 ≤ h (?) ≤ 30 at ambient conditions via isothermal-isobaric molecular dynamics. With this characterization, we target the interrogation of the system in search for answers to fundamental questions regarding the structure of the "external" and "internal" (confined) SFIs, the effect of the differential hydration behavior among species, and its link to species expulsion from confinement. For water at ambient conditions, we found that the structure of the "external" SFIs is independent of the interplate distance h in the range 0 ≤ h (?) ≤ 30, that is, the absence of wall-mediated correlation effects between "external" and "internal" SFIs, and that for h < 9 ? the slit-pores dewet. Moreover, we observed a selective expulsion of ions caused by the differential hydration between the anion and the cations with a consequent charging of the slit-pore. All these observations were interpreted in terms of the axial profiles for precisely defined order parameters, including tetrahedral configuration, hydrogen bonding, and species coordination numbers.
机译：我们对水和简单的金属氯化物水溶液与独立板或与两块这样的板接触，在环境温度下板间距离为0≤h（？）≤30的固体-流体界面（SFI）进行了系统的微结构表征等温-等压分子动力学研究各种条件。通过这种表征，我们针对系统的询问来寻找有关“外部”和“内部”（受限）SFI的结构，物种间不同水化行为的影响及其与物种之间联系的基本问题的答案。被驱逐出监禁。对于环境条件下的水，我们发现“外部” SFI的结构与板间距离h无关，范围在0≤h（？）≤30，即“外部”之间不存在壁介导的相关效应。和“内部” SFI，以及h <9的SFI？狭缝孔被润湿。此外，我们观察到由于阴离子和阳离子之间的水合作用不同而引起的离子的选择性驱除，并随之带隙孔带电。所有这些观察结果都根据轴向轮廓进行了精确定义的阶次参数解释，包括四面体构型，氢键和物种配位数。

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