|Title||Effects of Inorganic Ions on Ice Nucleation by the Al Surface of Kaolinite Immersed in Water|
|Publication Type||Journal Article|
|Year of Publication||2020|
|Authors||Ren, Y, Bertram, AK, Patey, GN|
|Journal||THE JOURNAL OF PHYSICAL CHEMISTRY B|
|Date Published||MAY 2020|
Molecular dynamics simulations are employed to investigate the influence of inorganic salts on ice nucleation by the Al surface of kaolinite, terminated with hydroxyl groups. Seven salt solutions (LiI(Cl), NaI(Cl), KI(Cl), and NH4I) are considered. Simulations were performed at 300 K to obtain equilibrium surface–ion and surface–water density profiles. These simulations show no specific ion adsorption at the kaolinite surface. There are weak surface–ion correlations, with cations preferring to be closer to the surface than the anions. At a supercooling of 26 K (taking account of freezing point depression), 1 M salt solutions slowed ice nucleation by a factor of 2–3 compared with pure water and significantly reduced the rate of ice growth after nucleation. All salt solutions had similar influences on ice nucleation, and no specific ion effects were identified. Ice nucleation simulations for 1 M NaI(Cl), KI(Cl), and LiI solutions were performed for a range of temperatures. In all cases, the supercooling required for ice nucleation was larger by ∼1–6 K, after accounting for freezing point depression, than that required for pure water. For 1 M LiI solution an earlier laboratory study using kaolin as ice nucleating particles (INP) reported that the supercooling required for ice nucleation was ∼11 K smaller than that required for pure water. Our simulation results are not consistent with this finding. In this paper, we report new laboratory results for 1 M LiI solution employing kaolinite as INP. In our experiments ice nucleation in the LiI solution required the same supercooling as pure water, which is more consistent with our simulations.