Spontaneous NaCl-doped ices I_h, I_c, III, V and VI. Understanding the mechanism of ion inclusion and its dependence on the crystalline structure of ice

Abstract

Direct coexistence simulations on a microsecond time scale have been performed for different types of ice (Ih, Ic, III, V, and VI) in contact with a NaCl aqueous solution at different pressures.

Phase diagram of the NaCl–water system from computer simulations

“…3, a few ions are found doping the ice structure in agreement with previous studies on ice doping for this type of potential models. 34,55 We have already used the NdDC method to determine coexistence in mixtures. 21 In this work, we have used the NdDC method for the ice-solution coexistence.…”

Overview of the recent studies on high‐pressure impurity ices

“…[49] Significantly, this kind of study may help to understand the relevance of the existence of ionic species in planetary conditions. As Conde et al [56,57] pointed out, the remaining problem to be solved is the details of the inclusion mechanisms of the different ions in doping the ice structure. Very recently, by molecular dynamics simulations, Ludl et al [53] reported the results on the inclusion mechanism of NaCl-doped ice in many ice forms by analyzing different factors of spontaneous doping, for example, the preferential occupation of ions in the solid lattice.…”

Shear-Enhanced Ion Rejection during Seawater Freezing

“…In the literature, many efforts have been made to understand the microscopic mechanisms of ice nucleation in seawater and the factors that affect the ion rejection rate. ,− Our previous work shows that the phenomenon of ion rejection is the consequence of the binding energy difference between ion–water and ion–ice interactions . It has been reported that Na + /Cl – –water binding energy is higher than that for Na + /Cl – –ice interactions .…”

“…Hence, the competition between the ice growth rate and the diffusion of ions at the ice–water interface governs the ion rejection rate. Factors that affect this competition, such as temperature, will change the ion rejection rate. − Furthermore, it has been revealed that the structure of ice also plays an important role in ion inclusion . Nevertheless, studies on improving the ion rejection rate are limited.…”

“…33−35 Furthermore, it has been revealed that the structure of ice also plays an important role in ion inclusion. 31 Nevertheless, studies on improving the ion rejection rate are limited. New methods for enhancing the ion rejection rate are required to improve the performance of freeze desalination.…”