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Insight into molecular rearrangement of a sessile ionic nanodroplet with applied electric field
Chemical Engineering Science ( IF 4.1 ) Pub Date : 2021-09-04 , DOI: 10.1016/j.ces.2021.117083
Shilpi Chatterjee 1 , Indradev Kumar 1 , Kartik Chandra Ghanta 1 , Abhiram Hens 1 , Gautam Biswas 2
Affiliation  

This work deploys the molecular dynamics simulations to study the effect of an external electric field on the structural and dynamic properties of a sessile ionic nano-droplet. The results show that the presence of the ions at different concentrations causes significant deformations in the hydration shells. Such deformations resemble the effect of high pressure on water molecules. Due to the disintegration of the droplet under the influence of high intensity electric fields, the drift velocities and mobilities of the sodium and chlorine ions exhibit a decreasing trend in the presence of the solid substrate which is not observed in free droplets. The change in the ion-water interaction energy increases with the increasing electric field intensity. This implies an underlying reduction in the strength of ionic hydration. The presence of the Pt surface enhances the ion-water and water-water interactions.



中文翻译:

应用电场对固着离子纳米液滴的分子重排的洞察

这项工作采用分子动力学模拟来研究外部电场对固定离子纳米液滴的结构和动力学特性的影响。结果表明,不同浓度离子的存在会导致水化壳发生显着变形。这种变形类似于高压对水分子的影响。由于液滴在高强度电场的影响下分解,钠和氯离子的漂移速度和迁移率在固体基质存在下呈现下降趋势,这在自由液滴中没有观察到。离子-水相互作用能的变化随着电场强度的增加而增加。这意味着离子水合强度的潜在降低。

更新日期:2021-09-15
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