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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Effect of magnesium cation on the interfacial properties of aqueous salt solutions
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Effect of magnesium cation on the interfacial properties of aqueous salt solutions

机译：镁阳离子对盐水溶液界面性质的影响

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Sodium chloride solutions have been used extensively as a model of seawater in both theoretical and experimental studies of the chemistry of sea salt aerosol. Many groups have found that chloride anions are present at the air-solution interface. This observation has been important for the development of a mechanism for the heterogeneous production of molecular chlorine from chloride in sea salt aerosol. However, while sodium chloride is a major constituent of seawater, it is by no means the only salt present. Seawater contains one Mg~(2+) for every eight Na~+. Mg~(2+) is naturally occurring in ocean waters from mineral deposits in the Earth's crust and biological sources. Mg~(2+) forms a hexahydrate structure, rather than contact ion pairs with chloride anion, and this impacts the ordering of water in solution. In this study, we use molecular dynamics simulations, ab initio calculations, and vibrational sum frequency generation (SFG) spectroscopy to explore the effect of the Mg~(2+) cation and its tightly bound solvation shell on the surface propensity of chloride, ion-ion interactions, and water structure of the air-solution interface of concentrated chloride salt solutions. In addition, we provide molecular level details that may be relevant to the heterogeneous reactions of chloride in deliquesced sea salt aerosols. In particular, we show that the presence of the divalent Mg~(2+) cation does not modify the surface propensity of chloride compared to Na~+ and hence, its availability to interfacial reaction, although some differences in the behavior of chloride may occur due to specific ion interactions. In this work, we also discuss the SFG free OH band at the surface of salt solutions and conclude that it is often not straightforward to interpret.
机译：在海盐气溶胶化学的理论和实验研究中，氯化钠溶液已被广泛用作海水的模型。许多小组发现，氯离子存在于空气-溶液界面。这一发现对于开发从海盐气溶胶中氯化物异构生产分子氯的机制非常重要。然而，尽管氯化钠是海水的主要成分，但绝不是唯一存在的盐。海水中每8 Na〜+中含有1 Mg〜（2+）。 Mg〜（2+）自然存在于海水中，是由地壳和生物来源中的矿物质沉积而成。 Mg〜（2+）形成六水合物结构，而不是使离子对与氯离子接触，从而影响溶液中水的有序性。在这项研究中，我们使用分子动力学模拟，从头算和振动总和频率生成（SFG）光谱研究了Mg〜（2+）阳离子及其紧密结合的溶剂化壳层对氯离子，离子的表面倾向的影响。离子相互作用以及浓氯化物盐溶液的气-液界面的水结构。此外，我们提供了可能与潮解的海盐气溶胶中氯化物异质反应有关的分子水平细节。特别是，我们表明，与Na〜+相比，二价Mg〜（2+）阳离子的存在不会改变氯化物的表面倾向性，因此，尽管在氯化物行为方面可能会发生一些差异，但它对界面反应的可用性由于特定的离子相互作用。在这项工作中，我们还讨论了盐溶液表面的SFG游离OH谱带，并得出结论通常难以直接解释。

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