Ion clustering in aqueous salt solutions near the liquid/vapor interface
Ion clustering in aqueous salt solutions near the liquid/vapor interface
复制标题
盐水溶液中液/汽界面附近的离子聚集
DOI：
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发表时间：
2016
期刊：
影响因子：
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通讯作者：
S. Rick
中科院分区：
文献类型：
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作者：
J. D. Smith;S. Rick
通过对NaCl、KCl、NaI和KI水溶液的分子动力学模拟，研究了盐对液/气界面性质的影响。模拟采用了同时考虑电荷转移和极化效应的模型。配对和形成更大的离子团簇都发生在体和表面区域，在界面附近形成更大的团簇的趋势下降。对表面粗糙度的分析表明，氯盐靠近表面的倾向较小，其粗糙度小于纯水，而碘盐具有更大的表面亲和力，其粗糙度较大。这表明远离表面的离子和靠近表面的离子以相反的方式影响界面。
Molecular dynamics simulations of aqueous NaCl, KCl, NaI, and KI solutions are used to study the effects of salts on the properties of the liquid/vapor interface. The simulations use the models which include both charge transfer and polarization effects. Pairing and the formation of larger ion clusters occurs both in the bulk and surface region, with a decreased tendency to form larger clusters near the interface. An analysis of the roughness of the surface reveals that the chloride salts, which have less tendency to be near the surface, have a roughness that is less than pure water, while the iodide salts, which have a greater surface affinity, have a larger roughness. This suggests that ions away from the surface and ions near the surface affect the interface in opposite ways.