{"title":"Synergistic adsorption of ethyl xanthate and butyl xanthate on pyrite surfaces: A DFT study","authors":"Xinglong Feng, Sheng Jian, Huimin Chen, Jianhua Chen","doi":"10.1002/qua.27448","DOIUrl":null,"url":null,"abstract":"<p>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.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":null,"pages":null},"PeriodicalIF":2.3000,"publicationDate":"2024-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.27448","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
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.
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.