Synergistic adsorption of ethyl xanthate and butyl xanthate on pyrite surfaces: A DFT study

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-07-29 DOI:10.1002/qua.27448
Xinglong Feng, Sheng Jian, Huimin Chen, Jianhua Chen
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Abstract

Pyrite is the most widely distributed sulfide mineral with a wide range of uses, and pyrite is mainly recovered by means of flotation in practical production, and the commonly used flotation collectors are mainly xanthates with good flotation performance. The adsorption behavior of commonly used collectors ethyl xanthate and butyl xanthate on the surface of pyrite is investigated by using the density functional tight bounding theory (DFTB). The results show that when a single reagent acts on the pyrite surface, butyl xanthate has a stronger effect than ethyl xanthate, and the adsorbed mineral surface shows obvious hydrophobicity. The interaction between ethyl xanthate and butyl xanthate had a stronger effect than that of a single reagent, and the simulation of the flotation environment at ordinary temperature using molecular dynamics revealed that the synergistic adsorption of the two different reagents on the surface of pyrite was more hydrophobic, that is, the synergistic adsorption of the combined collector of ethyl xanthate and butyl xanthate on the surface of pyrite was stronger. The results of the study are of great significance for the synergistic effect between the combined collector and the mineral.

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黄原酸乙酯和黄原酸丁酯在黄铁矿表面的协同吸附:DFT 研究
黄铁矿是分布最广、用途最广的硫化矿物,在实际生产中主要采用浮选法回收黄铁矿,常用的浮选捕收剂主要是浮选性能良好的黄原酸盐。利用密度泛函紧密束缚理论(DFTB)研究了常用捕收剂黄原酸乙酯和黄原酸丁酯在黄铁矿表面的吸附行为。结果表明,当单一试剂作用于黄铁矿表面时,黄原酸丁酯的作用强于黄原酸乙酯,且被吸附的矿物表面表现出明显的疏水性。黄原酸乙酯与黄原酸丁酯的相互作用比单一试剂的作用更强,利用分子动力学模拟常温下的浮选环境,发现两种不同试剂在黄铁矿表面的协同吸附疏水性更强,即黄原酸乙酯与黄原酸丁酯联合捕收剂在黄铁矿表面的协同吸附作用更强。研究结果对联合捕收剂与矿物之间的协同效应具有重要意义。
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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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