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| 巯基乙酸选择性抑制机理的分子模拟研究 | |
| 引用本文： | 陶 坤,魏明安. 巯基乙酸选择性抑制机理的分子模拟研究[J]. 矿冶, 2011, 20(2): 15-19. DOI: 10.3969/j.issn.1005-7854.2011.02.004 |
| 作者姓名： | 陶 坤 魏明安 |
| 作者单位： | 北京矿冶研究总院矿物加工科学与技术国家重点实验室,北京,100044 |
| 摘 要： | 从分子力学及分子动力学角度,研究了巯基乙酸(TGA)在辉钼矿和黄铁矿表面选择性吸附的机理。利用Materials Stud io 4.4软件包和UFF力场建立巯基乙酸在两种矿物表面的吸附模型,进行几何优化和动力学模拟,确定TGA离子在两种矿物表面的最佳吸附构型,计算并分析真空环境和水环境下巯基乙酸与两种矿物表面的相互作用能。指出吸附能的差异是导致TGA离子在黄铁矿表面选择性吸附的原因。 |
| 关 键 词： | 分子模拟 选择性吸附 巯基乙酸 分子力学 分子动力学 |
| 收稿时间： | 2011-04-11 |
MOLECULAR SIMULATION STUDY ON THE SELECTIVE DEPRESSION OF THIOGLYCOLLIC ACID |
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| TAO Kun,and WEI Ming-an. MOLECULAR SIMULATION STUDY ON THE SELECTIVE DEPRESSION OF THIOGLYCOLLIC ACID[J]. Mining & Metallurgy, 2011, 20(2): 15-19. DOI: 10.3969/j.issn.1005-7854.2011.02.004 | |
| Authors: | TAO Kun and WEI Ming-an |
| Affiliation: | TAO Kun,WEI Ming-an(State Key Laboratory of Mineral Processing Science and Technology,Beijing General Research Institute of Mining and Metallurgy,Beijing 100044,China) |
| 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 su... |
| Keywords: | molecular simulation selective adsorption thioglycollic acid molecular mechanics molecular dynamics |
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