Diffusion of cations in salt solutions between ice walls
Diffusion of cations in salt solutions between ice walls
复制标题
盐溶液中的阳离子在冰壁之间的扩散
DOI：
10.1080/08927022.2014.931580
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发表时间：
2015
影响因子：
2.1
通讯作者：
Yuta Nohara and Yoshimichi Hagiwara
中科院分区：
文献类型：
--
作者：
石川 諭;近藤 孝広;松﨑 健一郎;榎元 啓允;Yuta Nohara and Yoshimichi Hagiwara
在食品、医疗和能源工程中，控制冷却过程中冰的生长是非常重要的。在水中添加盐和抗冻蛋白是一种很有前途的方法。然而，溶液中的离子对狭窄空间中冰水界面的影响还没有被阐明。为此，我们对冰墙间水中氯化钠、氯化钾和氯化钙进行了分子动力学模拟。结果发现，钙离子的径向分布函数的峰值是最高的阳离子。此外，钙离子的扩散系数低于其他离子。进一步的发现是，界面上的一个水分子和界面附近的两个水分子在液相中位于钙离子的第一或第二水合壳层中，其位于离界面最近的点处。这种水化壳层导致特定钙离子的运动和扩散系数降低。
It is important for food, medical and energy engineering to control ice growth during cooling processes. Adding salts and antifreeze protein to water is a promising method for doing this. However, the effects of ions in solution on ice–water interface in narrow spaces have not yet been clarified. Therefore, we carried out molecular dynamics simulations of sodium chloride, potassium chloride and calcium chloride in water between ice walls. It was found that the peaks of the radial distribution function for calcium ions are highest among the cations. In addition, the diffusion coefficient of calcium ions was lower than those of the other ions. A further finding was that one water molecule on the interface and two water molecules adjacent to the interface in liquid phase were positioned in the first or second hydration shell for the calcium ion, which was located at the closest point to the interface. Such hydration shells caused the reductions in motion and diffusion coefficient of the specific calcium ion.