An Experimental and Quantum Chemical Calculation Study on the Performance of Different Types of Ester Collectors
Ester collectors have rapidly developed into the main flotation collectors for copper sulfide minerals since they were developed. In this study, the collecting performance of four collectors, O-isopropyl-N-ethyl thionocarbamate ester (IPETC), 3-pentyl xanthate acrylate ester (PXA), O-isobutyl-N-ally...
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2025-01-01
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| author | Di Wu Jianhua Chen Yuqiong Li |
| author_facet | Di Wu Jianhua Chen Yuqiong Li |
| author_sort | Di Wu |
| collection | DOAJ |
| description | Ester collectors have rapidly developed into the main flotation collectors for copper sulfide minerals since they were developed. In this study, the collecting performance of four collectors, O-isopropyl-N-ethyl thionocarbamate ester (IPETC), 3-pentyl xanthate acrylate ester (PXA), O-isobutyl-N-allyl-thionocarbamate (IBALTC), and O-isobutyl-N-isobutoxycarbonyl-thionocarbamate (IBIBCTC), was investigated through microflotation tests, microcalorimetric measurements, and quantum chemical calculations. The results of the microflotation tests show that IBALTC and IPETC have stronger collecting abilities than IBIBCTC and PXA; the order of collecting ability is IBALTC > IPETC > IBIBCTC > PXA. The microcalorimetry test also shows that the adsorption heat of the former two is higher. Quantum chemical calculations show the energy difference between the HOMOs of the collector and the LUMOs of minerals. The electrostatic potential extremum around S atom and the first ionization potential of IPETC and IBALTC are similar and were smaller than IBIBCTC and PXA, which shows that the collecting ability of the former two is similar and stronger than the latter two. Among the collectors, the S atom polarizability, electrophilic, and nucleophilic attack index of IBALTC are the largest, indicating that its electronic deformation capability and nucleophilic properties are the strongest, which results in the strongest coordination interaction with the copper ions in copper sulfide minerals and thus the highest collecting ability. The S atom polarizability, electrophilic, and nucleophilic attack index of PXA are the smallest, indicating that its electronic deformation capability and nucleophilicity are the weakest, and its collecting ability is the weakest. The coordination between collector and mineral surface was analyzed theoretically. The research results are of great help to the design and development of ester collectors. |
| format | Article |
| id | doaj-art-40cb55beae7d4261980c93b23a1529a2 |
| institution | Kabale University |
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| language | English |
| publishDate | 2025-01-01 |
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| series | Molecules |
| spelling | doaj-art-40cb55beae7d4261980c93b23a1529a22025-01-10T13:19:01ZengMDPI AGMolecules1420-30492025-01-0130114710.3390/molecules30010147An Experimental and Quantum Chemical Calculation Study on the Performance of Different Types of Ester CollectorsDi Wu0Jianhua Chen1Yuqiong Li2School of Resources, Environment and Materials, Guangxi University, Nanning 530004, ChinaSchool of Resources, Environment and Materials, Guangxi University, Nanning 530004, ChinaSchool of Resources, Environment and Materials, Guangxi University, Nanning 530004, ChinaEster collectors have rapidly developed into the main flotation collectors for copper sulfide minerals since they were developed. In this study, the collecting performance of four collectors, O-isopropyl-N-ethyl thionocarbamate ester (IPETC), 3-pentyl xanthate acrylate ester (PXA), O-isobutyl-N-allyl-thionocarbamate (IBALTC), and O-isobutyl-N-isobutoxycarbonyl-thionocarbamate (IBIBCTC), was investigated through microflotation tests, microcalorimetric measurements, and quantum chemical calculations. The results of the microflotation tests show that IBALTC and IPETC have stronger collecting abilities than IBIBCTC and PXA; the order of collecting ability is IBALTC > IPETC > IBIBCTC > PXA. The microcalorimetry test also shows that the adsorption heat of the former two is higher. Quantum chemical calculations show the energy difference between the HOMOs of the collector and the LUMOs of minerals. The electrostatic potential extremum around S atom and the first ionization potential of IPETC and IBALTC are similar and were smaller than IBIBCTC and PXA, which shows that the collecting ability of the former two is similar and stronger than the latter two. Among the collectors, the S atom polarizability, electrophilic, and nucleophilic attack index of IBALTC are the largest, indicating that its electronic deformation capability and nucleophilic properties are the strongest, which results in the strongest coordination interaction with the copper ions in copper sulfide minerals and thus the highest collecting ability. The S atom polarizability, electrophilic, and nucleophilic attack index of PXA are the smallest, indicating that its electronic deformation capability and nucleophilicity are the weakest, and its collecting ability is the weakest. The coordination between collector and mineral surface was analyzed theoretically. The research results are of great help to the design and development of ester collectors.https://www.mdpi.com/1420-3049/30/1/147ester collectorsdensity functional theorychalcopyritecoordination interaction |
| spellingShingle | Di Wu Jianhua Chen Yuqiong Li An Experimental and Quantum Chemical Calculation Study on the Performance of Different Types of Ester Collectors Molecules ester collectors density functional theory chalcopyrite coordination interaction |
| title | An Experimental and Quantum Chemical Calculation Study on the Performance of Different Types of Ester Collectors |
| title_full | An Experimental and Quantum Chemical Calculation Study on the Performance of Different Types of Ester Collectors |
| title_fullStr | An Experimental and Quantum Chemical Calculation Study on the Performance of Different Types of Ester Collectors |
| title_full_unstemmed | An Experimental and Quantum Chemical Calculation Study on the Performance of Different Types of Ester Collectors |
| title_short | An Experimental and Quantum Chemical Calculation Study on the Performance of Different Types of Ester Collectors |
| title_sort | experimental and quantum chemical calculation study on the performance of different types of ester collectors |
| topic | ester collectors density functional theory chalcopyrite coordination interaction |
| url | https://www.mdpi.com/1420-3049/30/1/147 |
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