Computer-based study on QSAR of small molecule depressors for chalcopyrite

Utilizing thioglycolic acid (TGA) as a template and using structure-guided design, a molecular modelling approach has been used to design and screen appropriate dispersant for chalcopyrite. A series of organic dispersants based on a TGA substitution with hydroxyl and amino and sulfonic functional groups have been examined on chalcopyrite surface. 20 organic depressors of chalcopyrite have been investigated to study the quantitative structure-activity relationship (QSAR) of chalcopyrite depressors. For the chalcopyrite surface, depressor containing carboxyl and sulfonic group is generally stronger than the depressor containing hydroxyl group. Increasing the number of hydrophilic group can effectively enhance the inhibition. Increasing the number of Solidophilic group does not necessarily lead to enhanced inhibition ability; steric factor is one of the important factors to affect the interaction. Extension alkyl carbon chain length cannot enhance the interaction of depressors. Isomers principle as well as applies to the chalcopyrite depressor molecular design. Flotation verification tests further confirmes the accuracy of the molecular simulation. Through the Computer Aided Molecular Design (CAMD) technology, we can save enormous time and resources to design novel surfactants. This research and application will play a great significance role in sulfide flotation.