Degodya E.Yu., Liao Xingjin, Medyanik N.L., Shadrunova I.V., Karelina Yu.A., Gmyzina N.V. Molecular Dynamic Aspects of Predicting the Structural Properties of Calcium-Bearing Minerals to Increase Their Selectiveness

DOI: 10.18503/1995-2732-2026-24-2-5-13

Abstract

Problem Statement (Relevance). The similar properties of fluorite and calcite make their flotation separation difficult during the beneficiation of medium- and high-carbonate fluorite ores. The chemical affinity between fluorite and calcite, resulting from the presence of Ca²⁺ cations in the crystal lattice nodes of both minerals, determines their physical and chemical characteristics, limits the efficiency of their selective flotation separation, and necessitates new approaches to improving reagent regimes. Objectives. The research is aimed at identifying adsorption centers in the structures of fluorite and calcite for the development of selectively acting reagents in the beneficiation of refractory fluorite ores. Methods Applied. The results were obtained using the Materials Studio software package (Forcite Plus module), the Charge Equilibration (QEQ) method for calculating atomic charges in calcium-bearing minerals, and the Ewald method for evaluating Coulombic interactions. Originality. For the first time, a comparative analysis of the sur-face reactivity of fluorite and calcite is presented based on the study of Mulliken atomic charge distribution and the as-sessment of electron population effects on Ca-X bonds (where X is F, O, C) in the crystal lattices of the minerals under separation. Result. Molecular dynamic modeling identified active chemisorption centers in fluorite and calcite, repre-sented by Ca atoms with total charges of 1.41 e for fluorite and 1.45 e for calcite, respectively. It was established that the contrast in flotation separation between fluorite and calcite is practically absent and can be achieved only through the selection of modern flotation reagents with predetermined properties identified by molecular dynamic calculations of the reactivity of the valuable fluorite component. Practical Relevance. Improved selectivity in the flotation of re-fractory fluorite ores can be achieved by preliminary deactivation of calcite at the beginning of the processing cycle, followed by flotation of activated fluorite.

Keywords

Crystal lattice, fluorite, calcite, Mulliken charge, flotation, wettability, modeling.

For citation

Degodya E.Yu., Liao Xingjin, Medyanik N.L., Shadrunova I.V., Karelina Yu.A., Gmyzina N.V. Molecular Dynam-ic Aspects of Predicting the Structural Properties of Calcium-Bearing Minerals to Increase Their Selectiveness. Vestnik Magnitogorskogo Gosudarstvennogo Tekhnicheskogo Universiteta im. G.I. Nosova [Vestnik of Nosov Magnitogorsk State Technical University]. 2026, vol. 24, no. 2, pp. 5-13. https://doi.org/10.18503/1995-2732-2026-24-2-5-13

Elena Yu. Degodya – PhD (Eng.), Associate Professor , Associate Professor of the Department of Geology, Mine Surveying and Mineral Processing, Nosov Magnitogorsk State Technical University, Magnitogorsk, Russia. Email: This email address is being protected from spambots. You need JavaScript enabled to view it.. ORCID 0000-0002-4220-7371

Liao Xingjin – PhD (Eng.), Senior Engineer at Shenyang Florrea Chemical Co., Ltd. and the Guangxi Zhuang Autonomous Region Geological and Mineral Resources Research Center, China. Email: This email address is being protected from spambots. You need JavaScript enabled to view it.. ORCID 0009-0009-5616-1122

Nadezhda L. Medyanik – DrSc (Eng.), Professor of the Department of Chemistry, Nosov Magnitogorsk State Technical University, Magnitogorsk, Russia. Email: This email address is being protected from spambots. You need JavaScript enabled to view it.. ORCID 0000-0003-0973-8899

Irina V. Shadrunova – DrSc (Eng.), Professor, Head of the Department of Mountain Ecology, Research Institute of Comprehensive Exploitation of Mineral Resources (IPKON, Moscow, Russia. Email: This email address is being protected from spambots. You need JavaScript enabled to view it.. ORCID 0000-0003-3520-2705

Yulia A. Karelina – PhD (Eng.), Associate Professor of the Department of Chemistry, Nosov Magnitogorsk State Technical University, Magnitogorsk, Russia. Email: This email address is being protected from spambots. You need JavaScript enabled to view it.. ORCID 0000-0001-8027-3567

Natalia V. Gmyzina – PhD (Eng.), Associate Professor, Associate Professor of the Department of Geology, Mine Surveying and Mineral Processing, Nosov Magnitogorsk State Technical University, Magnitogorsk, Russia. Email: This email address is being protected from spambots. You need JavaScript enabled to view it.. ORCID 0000-0002-7959-45-04

1. State Report "On the state and use of mineral resources of the Russian Federation in 2022. Ministry of Natural Re-sources and Environment of the Russian Federation. Mos-cow, 2023. 640 p. (In Russ.).

2. Degodya E.Yu., Shadrunova I.V., Medyanik N.L. Current state and trends in the development of fluorite ore benefi-ciation technologies. Innovatsionnye protsessy kom-pleksnoy i glubokoy pererabotki prirodnogo i netraditsion-nogo mineralnogo syrya (Plaksinskie chteniya – 2025). Materialy mezhdunarodnoy konferentsii [Innovative processes of integrated and deep processing of natural and non-traditional mineral raw materials (Plaksinsky Read-ings – 2025). Proceedings of the international conference]. Yekaterinburg, Fort-Dialog Iset Publishing House, 2025, pp. 74-76. (In Russ.).

3. Kienko L.A., Samatova L.A., Voronova O.V., Plyusnina L.N. Application of collector mixtures in the flotation of fine-grained carbonate-fluorite ores. Obogashchenie Rud [Ore Beneficiation]. 2009;(3):25-28. (In Russ.) EDN KWAEMB.

4. Kienko L.A., Samatova L.A., Voronova V., Kondratev S.A. On reducing flotation temperature in the beneficiation of carbonate-fluorite ores. Fiziko-tekhnicheskie problemy razrabotki poleznykh iskopaemykh [Journal of Mining Sci-ence]. 2010;(3):97-104. (In Russ.) EDN MSNTEN.

5. Kienko L.A., Samatova L.A., Voronova O.V. Improving flotation selectivity in beneficiation of carbonate-fluorite ores from Primorsky Krai deposits. Gorniy Zhurnal [Min-ing Journal]. 2013;(12):63-67. (In Russ.) EDN RUCOWJ.

6. Kienko L.A., Voronova O.V. Application of highly selec-tive modifiers in the flotation of carbonate-fluorite ores of Primorye. Gornyy informatsionno-analiticheskiy byulleten [Mining Informational and Analytical Bulletin]. 2015;(S30):213-219. (In Russ.) EDN UQCPER.

7. Kienko L.A., Voronova O.V., Shagina Zh.A. Improving fluorite flotation efficiency by applying ultrasonic pulp treatment]. Gornyy informatsionno-analiticheskiy byulleten [Mining Informational and Analytical Bulletin]. 2016;(S21):233-241. (In Russ.) EDN WRKMBR.

8. Sosipatorov A.I., Slepnev A.N., Peretolchin A.G., Fefelov A.V. Sposob flotatsii karbonatno-flyuoritovykh rud [Meth-od for flotation of carbonate-fluorite ores]. Patent RU, no. 2826138 C1, 2024.

9. Degodya E.Yu., Gavrishev S.E., Pytalev I.A., Gmyzina N.V. Sposob drobleniya flyuoritovykh rud [Method for crushing fluorite ores]. Patent RU, no. 2840149 C1, 2025.

10. Kienko L.A., Voronova O.V. Prospects for electrolytic treatment of the liquid phase of pulp to intensify fine parti- cle flotation. Nauchnye osnovy i praktika pererabotki rud i tekhnogennogo syrya. Materialy XXVII Mezhdunarodnoy nauchno-tekhnicheskoy konferentsii, provodimoy v ramkakh XX Uralskoy gornopromyshlennoy dekady [Sci-entific foundations and practice of ore and technogenic raw material processing. Proceedings of the XXVII Interna-tional Scientific and Technical Conference dedicated to the XX Ural mining-industrial decade ]. Yekaterinburg, 2022, pp. 186-190. (In Russ.)

11. Solozhenkin P.M., Degodya E.Yu., Shavakuleva O.P. Modified fatty acids and their molecular modeling for pre-dicting flotation of alkaline-earth element ores. Vestnik Magnitogorskogo Gosudarstvennogo Tekhnicheskogo Universiteta im. G.I. Nosova [Vestnik of Nosov Magnito-gorsk State Technical University]. 2015;(3(51)):16-22. (In Russ.) EDN ULEZEF.

12. Medyanik N.L. Implementation of the ―structure-property/activity-property‖ principle for directed selection of collector reagents. Novye tekhnologii obogashcheniya i kompleksnoy pererabotki trudnoobogatimogo prirodnogo i tekhnogennogo mineralnogo syrya. Materialy mezhdu-narodnogo soveshchaniya «Plaksinskie chteniya» [New technologies for beneficiation and complex processing of refractory natural and technogenic mineral raw materials. Proceedings of the International Meeting ―Plaksinsky Readings‖]. Yekaterinburg, Fort-Dialog-Iset Publishing House, 2021, pp. 213-217. (In Russ.)

13. Medyanik N.L., Chanturiya V.A., Shadrunova I.V. Quan-tum-chemical method for selecting a collector reagent and its application in flotation recovery of zinc and copper (II) cations from mining wastewaters. Fiziko-tekhnicheskie problemy razrabotki poleznykh iskopaemykh [Journal of Mining Science]. 2012;(1):154-164. (In Russ.)

14. Frey K. Mineralogicheskaya entsiklopediya [Encyclopedia of Mineralogy]. Translated from English. Leningrad: Nedra, 1985, 512 p. (In Russ.)