| Abstract: | An ab initio calculation has been carried out for hydrated lithium, sodium, potassium, and rubidium toluenesulfonates, modeling the structure of sulfo cation exchangers in the form of alkali metal ions. In the optimized structure, water molecules are incorporated between the fixed ion and the counterions. This leads to dissociation of the ionogen groups, which increases the diffusion mobility of the counterions. Analysis of an elementary ion exchange process has revealed that cleavage of hydrogen bonds between the hydration water molecules of the fixed ion and the counterions plays a critical role in the ion exchange mechanism. |
