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ArticleName Molecular simulation of thionocarbamates and their interaction with copper and pyrite mineral matrix
ArticleAuthor Solozhenkin P. М.
ArticleAuthorData

Institute of Comprehensive Exploitation of Mineral Resources of the RAS (Russia):

Solozhenkin P. М., Doctor of Engineering Sciences, Chief Researcher, solozhenkin@mail.ru

Abstract

 

The results of simulation of thionocarbamates interaction with sulfide copper-and-iron-bearing minerals, are presented. Thionocarbamates are effective collectors of sulfide copper-bearing minerals, but are weak regarding floating of pyrite, which permits to efficiently separate these minerals. A method was developed for simulation of matrix of covelline, bornite, chalcopyrite and pyrite, as well as other sulfide minerals. Molecular level models of thionocarbamates, containing electron-accepting and electron-donating radicals, bound with nitrogen nuclei, were constructed. A conclusion is drawn with regard to thionocarbamates structure features’ effect upon their interaction with minerals. It is shown, that introduction of electron-accepting radical into thionocarbamate molecule increases its attachment strength on minerals, if compared with thionocarbamate containing electron-donating substituent, which is proved by the calculated values of their electron energy. Predictive estimate of О-butyl-N-benzyl-thionocarbamate and О-butyl-N-ethyl-thionocarbamate activity in reactions with copper minerals and pyrite is given. It is shown, that thionocarbamates’ attachment strength on copper minerals is noticeably higher, than on pyrite. This conclusion is also corroborated by d-orbit population values for copper and iron.

 

keywords Copper minerals, molecular simulation, thionocarbamate, MOPAC 2012 software, collectors activity prediction
References

 

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12. Solozhenkin P. M., Solozhenkin O. I. Computer simulation of flotation reagents with tioamide group. Tsvetnye Metally = Nonferrous Metals, 2011, No. 10, pp. 37–41.
13. Solozhenkin P. M. Sozdaniye i prognozirovaniye svoystv effektivnykh, malotoksichnykh flotatsionnykh reagentov na osnove kvantovo-mekhanicheskikh predstavleniy s tselyu kompleksnogo izvlecheniya tsvetnykh i blagorodnykh metallov. Pod redaktsiyey S. I. Ivankova (Creating and prediction of properties of efficient, low-emission flotation reagents on the basis of quantum-mechanical concepts for an integrated recovery of base and precious metals. Under ed. of S. I. Ivankov). Moscow, VINITI, 2013, Iss. 1, 121 p.
14. Solojenkin Piotr M., Krausz Sanda. Constituirea i prognozareaproprietilor unor reactivi de flotaie eficieni i cu toxicitate sczut, pe baza reprezentrii cuanto–mecanice, pentru extracia complex a metalelor neferoase i preioase. Universitas Petroani, 2014, 120 p.
15. Solozhenkin P. M., Solozhenkin O. I., Sanda Krausz. Рrediction of efficiency of flotation collectors based on quatum chemical computations. Books of Abstracts of XXVI IMPC. New Delhi, India, September 24–28, 2012, Vol. 2, p. 638.
16. Solozhenkin P. M. Quantum-and-chemical and molecular-and-dynamic aspects of predicting of properties of metals collectors from nonferrous metals productive solutions. Gorny Informatsionno-Analiticheskiy Byulleten = Mining Informational and Analytical Bulletin, 2012, Special Iss. Trudy Mezhdunarodnogo nauchnogo simpoziuma Nedelya Gornyaka—2012 (Proc. of Intern. scientific symp. Miner's Week—2012), pp. 431–455.
17. Solozhenkin P. M. Creation of prototypes of sulfide minerals and their interaction with reagents in the course of flotation and leaching of ores by a quantum-mechanical method. Gorny Informatsionno-Analiticheskiy Byulleten = Mining Informational and Analytical Bulletin, 2013, Special Iss. Trudy Mezhdunarodnogo nauchnogo simpoziuma Nedelya Gornyaka—2013 (Proc. of Intern. scientific symp. Miner's Week—2013), pp. 397–424.
18. Solozhenkin P. M. Physico-chemical technologies of platinum group and arsenic subgroup elements processing on the basis of molecular modeling. Gorny Informatsionno-Analiticheskiy Byulleten = Mining Informational and Analytical Bulletin, 2014, Special Iss. Trudy Mezhdunarodnogo nauchnogo simpoziuma Nedelya Gornyaka—2014 (Proc. of Intern. scientific symp. Miner's Week—2014), pp. 374–399.
19. Solozhenkin P. M., Kondratyev S. A., Angelova Ye. I. Quantum-mechanical representation of pyrite flotation. Fiziko-Tekhnicheskiye Problemy Razrabotki Poleznykh Iskopayemykh = Journal of Mining Sciences, 2013, No. 5, pp. 166–179.

 

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