Cylindrical droplet of aqueous ionic liquids on smooth and pillared graphite surface: A molecular dynamics study

D Chakraborty and S Bhattacharjee and S Khan, CHEMICAL ENGINEERING SCIENCE, 277, 118812 (2023).

DOI: 10.1016/j.ces.2023.118812

Liquid-solid interaction is ubiquitous and has many applications, such as condensation, boiling, and lubrication. It is crucial to get insight into the wettability of aqueous ILs on different surface topographies at the nano-scale. Here, we have conducted molecular dynamics (MD) simulation on aqueous 1-Ethyl-3-Methylimidazolium Tet-rafluoroborate EMIM BF4, 1-Hexyl-3-Methylimidazolium Tetrafluoroborate HMIM BF4 and 1-Ethyl-3-Methylimidazolium bis(trifluoromethylsulfonyl)imide EMIM NTF2 at different concentration (10 and 30 wt%) on a both smooth and pillared graphite surface. The contact angle values are estimated to explore the effect of surface texture on the wettability of the aqueous- IL droplet. We ensured that our simulation attained equi-librium by examining the droplet-substrate interaction. Further, we have calculated the distribution of IL mol-ecules through a density contour and, lastly, hydrogen bond (HB) calculation for both hydrophilic (EMIM BF4) and hydrophobic (HMIM BF4 and EMIM NTF2) ILs, has been performed to elucidate the structural relationship of ILs.

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