Abstract
This article demonstrates the efficiency of computer technology and programmes used in computational chemistry for studying reagent clusters containing two groups: the hydrophilic group interacting with water, and the functional group able to bond to the depressed minerals surface selectively. Computer parameters of minerals and reagents have been determined. The authors have developed a technique of bonding various sulphydric collectors to separate copper atoms and molybdenum minerals clusters (docking). The value of the prognosis of collector activity evaluation has been calculated. Models of collectors with hydroxyl radicals and attached water have been built. Ab initio calculations of the hydrogen bonding interaction energy of separate heteroatoms of the water-collector molecule have been made. Systems of clusters of copper minerals and clusters of copper minerals with sulphydric collectors have been studied in detail. A secondary unoccupied molecular orbital has been found for copper minerals. The orbital will enhance transfer of electron density from the mineral to collector atoms. The authors have specified that the value of hydrogen bonding interaction energy between thione sulfur and hydrogen ranges between -1.92 and -8.42 J·mol. The hydrogen bonding interaction energy between thiol sulfur and hydrogen is -9.97 J·mol. The greatest value of the hydrogen bonding interaction energy is specific for hydrogen of a collector hydroxyl group and oxygen, which ranges between -5.32 and -26.9 J·mol. 3,4-dihydroxybenzo-dithioic acid is the most hydrophobial substance. Diethanol-dithiocarbamic acid has a high depressing efficiency because the value of the water-hydrogen bonding interaction energy is maximum making -26.9 J·mol. IM-DA reagent has a low minerals depression since its hydrogen bonding interaction energy is -13.0 J·mol. Intermolecular hydrogen-bonded complexes forming between thionocarbamates molecules and water have been studied. O-butylbenzoyl-thionocarbamate has an ultimate hydrophilic capacity. Thus, the computer-aided simulation of reagents being studied has made it possible to evaluate their process properties at copper flotation in advance.
Keywords
Computer-aided simulation, collectors with hydroxyl radicals, thionocarbamates, MOPAC2012 program, hydrogen bond, organic depressors.
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