National University of Science and Technology MISIS (Moscow, Russia)

Vydysh S. O., Postgraduate Student, vydyshso@yandex.ru
Bogatyreva E. V., Professor, Doctor of Engineering Sciences, Associate Professor, Helen_Bogatureva@mail.ru
Melniс F., Postgraduate Student, filippmelnic@gmail.com
Kartasheva A. I., Postgraduate Student, anastasia162@yandex.ru

The enthalpy of formation of chemical compounds, including those of natural origin, is an important characteristic when assessing the thermal effects of reactions in chemical and metallurgical processes and selecting the proper equipment designs for these effects. It is also critical for assessing the specific energy of atomization (energy density) and the associated properties of compounds, such as melting point, hardness, coefficient of linear thermal expansion, etc. The article substantiates the relevance of refining the formation enthalpy calculations for crystalline hydrates, double and basic salts through an analysis of formation enthalpy calculation results for forty complex inorganic compounds of copper, nickel, zinc, iron, lead, and rare earth metals using the V. V. Zuev equation based on the electronegativity concept. The calculation method proposed makes several assumptions: a single bond is assumed between a metal cation and water (hydrogens in a water molecule); each bond formed by hydrogen bridges from hydrogen to an anion is taken into account independently; no hydrogen bridges within hydroxyl groups are included in the calculation. The paper provided examples of formation enthalpy calculations for biankite (ZnSO₄·6H₂O) and antlerite Cu₃(SO₄)(OH)₄. The study demonstrated a reduction in the calculation error compared to reference/experimental values: from 25.7 to 1.1 % for antlerite, from 20.1 to 0.6 % for langite, from 25.9 to less than 0.1 % for devilline, and from 8.7–9.1 to less than 0.3 % for Ce, La, Pr lanthanides. The proposed refined version of the formation enthalpy calculation for complex compounds considers the contributions of bond energies and the interaction between hydrogen groups (H₂O) in crystalline hydrates, resulting in a reduction of the average calculation error from 20–30 to 1–2 %.

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