Insight into molecular rearrangement of a sessile ionic nanodroplet with applied electric field

S Chatterjee and I Kumar and KC Ghanta and A Hens and G Biswas, CHEMICAL ENGINEERING SCIENCE, 247, 117083 (2022).

DOI: 10.1016/j.ces.2021.117083

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. (c) 2021 Elsevier Ltd. All rights reserved.

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