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首页> 外文期刊>Journal of molecular graphics & modelling >Selectivity in the flotation of copper with xanthate over other ions present in wastewater: An experimental and computational study
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Selectivity in the flotation of copper with xanthate over other ions present in wastewater: An experimental and computational study

机译：铜铜浮选在废水中存在的其他离子浮选中的选择性：实验和计算研究

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In this work, molecular modeling simulations are used to study the flotation process of copper, cadmium and zinc ions present in wastewater, acid mine drainage and others, with xanthate collector. Simulations were conducted by DFT technique, with M06 functional at 6-31G(d,p)/LanL2DZ level. Characterizations of the molecular and electronic structures of the complexes formed applying NPA, AIM and CLPO analysis of the coordination bonds show the kind of main interactions between metals and the ligand. Results confirm the experimental evidence and show the ability of this technique to study this process. The interaction energy of the studied complexes is -56,39 kcal/mol for Cu, -25,86 kcal/mol for Cd and -7,29 kcal/mol for Zn complex. It was found that xanthate binds to copper over zinc and cadmium elements. Experimental results show that for copper, cadmium and zinc, the flotation effectiveness are 94,68%; 67,18% and 36,92% respectively. (C) 2020 Elsevier Inc. All rights reserved.
机译：在这项工作中，分子建模模拟用于研究废水，酸矿排水等中存在的铜，镉和锌离子的浮选过程，用黄原酸盐收集器。 通过DFT技术进行仿真，M06在6-31g（d，p）/ lanl2dz水平下。 施用NPA的复合物的分子和电子结构的特征，协调键的目的和CLPO分析显示了金属和配体之间的主要相互作用。 结果证实了实验证据，并显示了这种技术研究这一过程的能力。 所研究的配合物的相互作用能量为-56,39kcal / mol，Cu，-25,86 kcal / mol用于Cd和-7,29 kcal / mol，用于Zn络合物。 发现黄原酸盐在锌和镉元素上与铜结合。 实验结果表明，对于铜，镉和锌，浮选效果为94,68％; 67,18％和36,92％。 （c）2020 Elsevier Inc.保留所有权利。

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