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ArticleName Molecular simulation and synthesis of promising reagents for flotation of bismuth minerals and ores
DOI 10.17580/or.2015.04.06
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

A most important task in the choice of flotation reagents is determination of quantitative correlation dependences between structure and properties of chemical compounds — QSPR (Quantitative Structure —Property Relationship). Its solution will permit not only to promptly choose a most suitable compound for provision of a certain processing characteristic, but also determine trends for development of synthesis of new compounds. The work shows the effectiveness of the computerized method and chemical programs application for studies of collectors, used in flotation of bismuth minerals. Molecular simulation of bismuth minerals, including bismuthine, cosalite, povanite and bismutite, was performed. For these minerals, charges of single atomic charges and electron population density of s-, p-, d-orbits were determined. Main physical-chemical and computerized parameters of mineral and reagents clusters were determined. A number of organic compounds were studied, attached to bismuth atom of mineral clusters (docking process) were studied. With respect to formed complexes, including mixed complexes, collectors activity assessment assumptions were performed, correlating with bismuthine flotation. On the basis of the assumed value, promising flotation reagents were chosen. A mechanism of reagents mix interaction with mineral surface is proposed.

keywords Molecular simulation, bismuth minerals, mixed complexes, flotation reagents, sulphydric collectors, collector’s activity assessment assumption, MOPAC 2012
References

1. Holtje H.-D., Sippl W., Rognan D., Folkers G. Molecular modeling: Basic principles and applications. 2nd ed. Мoscow, Binom, Laboratoria znaniy, 2013, 319 p.
2. Pradip Beena Rai. Molecular modeling and rational design of flotation reagents. International Journal of Mineral Processing, 2003, Vol. 72, pp. 95–110.
3. Beena Rai. Molecular modeling for the design of novel performance chemicals and materials. Boca Raton (USA), CRC Press, Taylor&Francis Group, 2012, 398 p.
4. Guangyi Liu, Hong Zhong, Tagen Dai, Liuyin Xia. Investigation of the effect of N-substituents on performance of thionocarbamates as selective collectors for copper sulfides by ab initio calculations. Mineral Engineering, 2008, Vol. 21, pp. 1650–1654.
5. Yekeler M., Yekeler H. A density functional study on the efficiencies of 2-mercaptobenzoxazole and its derivatives as chelating agents in flotation processes. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2006, Vol. 286, pp. 121–125.
6. Ryaboy V. I. The creation and use of more efficient reagents based on physico-chemical concepts. Obogashchenie Rud, 2002, No. 1, pp. 19–23.
7. Ryaboy V. I. On the flotation reagents surface reactions with minerals based on their donor-acceptor interaction. Obogashchenie Rud, 2008, No. 6, pp. 24–30.
8. Beena Rai, Milind Sabne, P. Kapur, Pradip. Computer-aided design and optimization of industrial flotation circuits. Book of Abstracts of the XXVII International Mineral Processing Congress, 2014, October 20–24, Santiago, Chile, Vol. I, p. 150.
9. Guiye Wu, Longli Liu, Ming’an Wei, Fayu He, Chuanyao Sun. Computer-based study on QSAR of small molecule depressors for chalcopyrite. Ibidem, Vol. I, p. 122.
10. Solozhenkin P. M., Pshennikov A. N., Nekhoroshev N. Ye., Voyloshnikova N. S. The use of molecular modelling for process development of Au-Bi-Fe3O4 ores. Ibidem, Vol. II, p. 418.
11. Glembotskiy V. A., Sokolov E. S., Solozhenkin P. M. Bismuth ore beneficiation. Dushanbe, Publishing House «Donish», 1972, 186 p.

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