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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.

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

Solozhenkin P. М., Doctor of Engineering Sciences, Chief Researcher,


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

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