A quantum chemical high-throughput screening method for chalcopyrite inhibitors

Abstract

The invention discloses a quantum chemical high-throughput screening method for chalcopyrite inhibitors. The molecules in the two states are respectively prepared corresponding input files to obtain the first molecular database; S4 docks the molecules with metal ions to form an alkyl-functional group-metal to obtain the second molecular database; S5 optimizes and analyzes the molecules to obtain Quantum chemical parameters and log files; S6 reads the log files to obtain the output files, and by analyzing the output files, extracts the molecular structure and property parameters; S7 predicts the Gibbs free energy of the reaction and screens the flotation reagents. The invention adopts the quantum chemical method to analyze and screen typical functional group molecules, and avoids the technical problems of low success rate, low screening efficiency, risk of synthesizing unknown toxic substances, huge waste of resources and safety problems of traditional trial and error methods.

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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