Prediction Of Efficiency Of Flotation Collectors Based On Quantum Chemical Computations

Considering the main idea of the paper, namely that the interaction energy of reagents serves as a criterion used for their selection, as well as due to their insufficient study, the authors have therefore considered studying the aspects of computer modelling and molecular dynamics of largely used collectors for the flotation of nonferrous and precious metal ores. Three-dimensional molecular models for sulphydric reagents have been created, studying as well the distribution of the partial charges on their atoms. It has been shown that the value of the partial charge on the phosphorus atom in diethyldithiophosphinate and diethylmonothiophosphinate is high positive. The value of the partial charge of the sulphur atom is negative, strengthening its bond with the metal cations from the mineral surface. The molecular orbitals for the sulphydric reagents have been created determining as well the energy of their level. The computer modelling key parameters have therefore been defined. The new reagents have been tested for gold, copper and rhenium ore flotation. Gold recovery has increased with 4.2 - 4.7 %, copper recovery with 3.3 % and rhenium recovery with 15.5 %. A number of new flotation reagents have been recommended, such as: diethyldithiophosphate, (C2H5)2NCH2CH2OC(S)SNa, (C4H9NH)2P (S)SNa and also (C2H5)2P(S)ONa and (C2H5)2 P(O)S Na. Keywords: flotation, molecular modeling, design, orbital?s