Quantum-Chemical Modeling of the Interactions of IIA Group Metal Cations with Humic Acids

Abstract

The thermodynamic characteristics of the reactions of the potassium salts of humic acids with IIA group metal cations were calculated using the PM6 quantum-chemical method. It was found that the interaction of the phenolate anions of humic acids with barium, beryllium, and calcium cations from their chloride solutions is thermodynamically allowed. Recommendations were given for the use of potassium humates as ion-exchange agents in order to reduce water hardness.

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Correspondence to T. A. Yarkova or A. M. Gyul’maliev.

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Translated by V. Makhlyarchuk

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Yarkova, T.A., Gyul’maliev, A.M. Quantum-Chemical Modeling of the Interactions of IIA Group Metal Cations with Humic Acids. Solid Fuel Chem. 55, 8–13 (2021). https://doi.org/10.3103/S0361521921010109

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Keywords:

  • humic acids
  • water hardness
  • IIA group metal cations
  • quantum-chemical calculation