Quantum chemistry high-throughput screening method for chalcopyrite inhibitor

Abstract

The invention discloses a quantum chemistry high-throughput screening method for a chalcopyrite inhibitor. The quantum chemistry high-throughput screening method comprises the steps of S1 establishing a molecular database of flotation reagents; S2 performing coarse optimization to obtain an optimized molecular database; S3 respectively making corresponding input files for molecules of the initial structure in two states of being neutral and losing one proton to obtain a first molecule database; S4 docking the molecules with metal ions to form alkyl-functional group-metal to obtain a second molecular database; S5 optimizing and analyzing the molecules to obtain quantum chemical parameters and a log file; S6 reading the log file to obtain an output file, and analyzing the output file to extract molecular structure property parameters; and S7 predicting and reflecting Gibbs free energy, and screening flotation reagents. According to the method, typical functional group molecules are analyzed and screened by adopting a quantum chemistry method, so that the technical problems of low success rate, low screening efficiency, risk of synthesizing unknown toxic substances, huge resource waste and safety problems existing in a traditional trial and error method are solved.

Description

technical field [0001] The invention relates to the technical field of flotation reagents, in particular to a quantum chemical high-throughput screening method for chalcopyrite inhibitors. Background technique [0002] Flotation is the most important mineral fine particle separation technology in the world. The efficiency of flotation separation and the ability to separate minerals depend on the difference in the hydrophilicity and hydrophobicity of the mineral surface. The greater the difference in hydrophobicity, the easier it is to separate by flotation. [0003] Chalcopyrite is the most basic and important copper resource. It has good surface hydrophobicity, which makes it difficult to select with molybdenite, galena, bismuthite, etc., which also have good hydrophobicity. At the same time, molybdenite, bismuthite, galena, etc. are also extremely important metal mineral resources. Therefore, specific flotation inhibitors are needed to selectively increase the surface hyd...

AI Technical Summary

Problems solved by technology

[0006] The purpose of the present invention is to provide a quantum chemical high-throughput screening method for chalcopyrite inhibitors, to solve the traditional trial-and-error method for screening flotation inhibitors in the prior art. Not only the success rate is low, but the screening Low efficiency, there is also the risk of synthesizing unknown toxic substances, there are technical problems such as huge waste of resources and safety problems

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