Wu Di, Chen Jianhua, Li Yuqiong
School of Resources, Environment and Materials, Guangxi University, Nanning 530004, China.
State Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite Structures, Guangxi University, Nanning 530004, China.
Molecules. 2025 Jan 2;30(1):147. doi: 10.3390/molecules30010147.
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.
自酯类捕收剂被开发以来，它们已迅速发展成为硫化铜矿物的主要浮选捕收剂。在本研究中，通过微浮选试验、微量热测量和量子化学计算，研究了四种捕收剂，即O-异丙基-N-乙基硫代氨基甲酸盐酯（IPETC）、3-戊基黄原酸丙烯酸酯（PXA）、O-异丁基-N-烯丙基硫代氨基甲酸盐（IBALTC）和O-异丁基-N-异丁氧基羰基硫代氨基甲酸盐（IBIBCTC）的捕收性能。微浮选试验结果表明，IBALTC和IPETC的捕收能力比IBIBCTC和PXA更强；捕收能力顺序为IBALTC＞IPETC＞IBIBCTC＞PXA。微量热测试还表明，前两者的吸附热更高。量子化学计算显示了捕收剂的最高占据分子轨道（HOMO）与矿物的最低未占据分子轨道（LUMO）之间的能量差。IPETC和IBALTC中S原子周围的静电势极值和第一电离能相似，且小于IBIBCTC和PXA，这表明前两者的捕收能力相似且强于后两者。在这些捕收剂中，IBALTC的S原子极化率、亲电和亲核攻击指数最大，表明其电子变形能力和亲核性质最强，这导致其与硫化铜矿物中的铜离子的配位相互作用最强，因此捕收能力最高。PXA的S原子极化率、亲电和亲核攻击指数最小，表明其电子变形能力和亲核性最弱，其捕收能力也最弱。从理论上分析了捕收剂与矿物表面之间的配位作用。研究结果对酯类捕收剂的设计和开发有很大帮助。
