Theoretical study of 2-mercaptobenzimidazole derivatives as chelating collectors in flotation separation of galena and pyrite  

作　　者：Qin Wei Xu Shengming Xie Qiang 

机构地区：[1]School of Chemical & Environmental Engineering, China University of Mining & Technology [2]Institute of Nuclear and New Energy Technology, Tsinghua University

出　　处：《International Journal of Mining Science and Technology》2013年第4期604-608,共5页矿业科学技术学报（英文版）

基　　金：support of the National Basic Research Program of China (No. 2007CB613506);the Key Project of the National Natural Science Foundation of China (No. 50734005);Gaussian03W program package and Materials Studio software were supported by Department of Materials Science and Engineering, Tsinghua University

摘　　要：Three 2-mercaptobenzimidazole derivatives,1-ethyl-2-mercapto-benzimidazole(EMBI),1-propyl-2-mercapto-benzimidazole(PMBI)and 1-benze-2-mercapto-benzimidazole(BMBI),were designed and synthesized in the paper,and their collecting behavior in flotation separation process of galena over pyrite was investigated by flotation tests on lab scale.Apart from this,density functional theory(DFT)calculation and molecular dynamics(MD)simulation were also used to elucidate their collecting mechanism.Results of flotation tests indicate that separation of galena over pyrite is feasible at pH 10,and BMBI has the best floatability among three collectors.DFT calculations show that BMBI has the highest occupied molecular orbital(HOMO)energy and strongest collecting effciency.The adsorption mode of three collectors on mineral surface by MD method indicates that the combination processes of collectors with mineral are exothermic,and the higher the binding energy,the frmer the collector adsorbs on the mineral surface and the higher collecting capacity.The calculation results demonstrate that the floatability of three collectors follows the order:BMBI>PMBI>EMBI,which is highly consistent with the flotation tests.Three 2-mercaptobenzimidazole derivatives,1-ethyl-2-mercapto-benzimidazole(EMBI),1-propyl-2-mercapto-benzimidazole(PMBI)and 1-benze-2-mercapto-benzimidazole(BMBI),were designed and synthesized in the paper,and their collecting behavior in flotation separation process of galena over pyrite was investigated by flotation tests on lab scale.Apart from this,density functional theory(DFT)calculation and molecular dynamics(MD)simulation were also used to elucidate their collecting mechanism.Results of flotation tests indicate that separation of galena over pyrite is feasible at pH 10,and BMBI has the best floatability among three collectors.DFT calculations show that BMBI has the highest occupied molecular orbital(HOMO)energy and strongest collecting effciency.The adsorption mode of three collectors on mineral surface by MD method indicates that the combination processes of collectors with mineral are exothermic,and the higher the binding energy,the frmer the collector adsorbs on the mineral surface and the higher collecting capacity.The calculation results demonstrate that the floatability of three collectors follows the order:BMBI>PMBI>EMBI,which is highly consistent with the flotation tests.

关 键 词：2-Mercaptobenzimidazole derivatives GALENA Flotation DFT MD simulations 

分 类 号：TD923.1[矿业工程—选矿]