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Quantum-chemical investigation of the localization and hydration of Ca2+ and Mg2+ cations in eight- and ten-fold structural rings in the clinoptilolite structure

Abstract

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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Translated from Teoreticheskaya i Éksperimental’naya Khimiya, Vol. 40, No. 6, pp. 357–362, November–December, 2004.

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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

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Key words

  • ion exchange
  • doubly charged ions
  • semi-empirical modelling
  • non-empirical modelling
  • clinoptilolite
  • hydration
  • localization of cations