The hydration of Ca2+ and Mg2+ exchange cations in solution and in 10- and 8-membered silicon—oxygen rings of the clinoptilolite was studied by ab initio and MNDO quantum-chemical methods. The coordination numbers of these cations with respect to water molecules and their hydration energies were determined. It is shown that the localization of Ca2+ and Mg2+ in the clinoptilolite structure was different for the dehydrated state and the partially hydrated state. The ion exchange sorption energy calculated for the Ca2+—Mg-Cli system was in satisfactory agreement with the experimental data.
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Tarasevich, Y.I., Aksenenko, E.V. Quantum-chemical investigation of the localization and hydration of Ca2+ and Mg2+ cations in eight- and ten-fold structural rings in the clinoptilolite structure. Theor Exp Chem 40, 372–377 (2004). https://doi.org/10.1007/s11237-005-0002-3
- ion exchange
- doubly charged ions
- semi-empirical modelling
- non-empirical modelling
- localization of cations