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| MOLECULAR SIMULATION STUDY ON THE SELECTIVE DEPRESSION OF THIOGLYCOLLIC ACID |
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Received:April 11, 2011
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| DOI：10.3969/j.issn.1005-7854.2011.02.004 |
| KeyWord:molecular simulation; selective adsorption； thioglycollic acid; molecular mechanics; molecular dynamics |
| Author | Institution |
| TAO Kun, |
State Key Laboratory of Mineral Processing Science and Technology, Beijing General Research Institute of Mining and Metallurgy, Beijing ,China |
| WEI Ming-an |
State Key Laboratory of Mineral Processing Science and Technology, Beijing General Research Institute of Mining and Metallurgy, Beijing ,China |
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| Abstract: |
| From the perspective of molecular mechanics and molecular dynamics,the selective depression mechanism of thioglycollic acid on molybdenite and pyrite sufaces was investigated in this paper. Using Materials studio 4.4 software package and UFF force field, initial adsorption models of TGA ion on molybdenite and pyrite were constructed followed by geometry optimization and molecular dynamics simulation to search the optimal adsorption configuration. The interaction energies between TGA ion and the two minerals sufaces separately in vacuum and aqueous environment was calculated and analyzed ，indicating that the difference in adsorption energy caused the selective adsorption of TGA ion on pyrite surface. |
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