| Zhengzhou Institute of Multipurpose Utilization of Mineral Resources, Chinese Academy of Geological Sciences | Host |
| Citation: |
WENG Zhicai, CAO Fei, QIU Xianhui, LI Junwang, ZHOU Dezhi, SUN Desi. Density Functional Theory Study on Flotation Performance of O-isopropyl-N-propyl Thionocarbamate[J]. Conservation and Utilization of Mineral Resources, 2018, (3): 43-48. doi: 10.13779/j.cnki.issn1001-0076.2018.03.008
|
Density Functional Theory Study on Flotation Performance of O-isopropyl-N-propyl Thionocarbamate
-
Abstract
The electronic structures of O-isopropyl-N-propyl thionocarbamate (IPP) and O-isopropyl-N-ethyl thionocarbamate (Z-200) were calculated by density functional theory. In combination with Klopman's generalized perturbation theory, the collecting performance of the new thionocarbamate IPP was predicted. The results showed that the energy of the highest occupied molecular orbital (EHOMO) and the energy of the lowest unoccupied molecular orbital (ELUMO) of IPP were higher than those of Z-200, and the electronegativity was lower than that of Z-200. It could be predicted that the collecting ability of the new thionocarbamate IPP was stronger than that of Z-200, and the selectivity was weaker than that of Z-200. Then, the target molecules were synthesized and characterized by nuclear magnetic resonance spectroscopy (NMR). The flotation tests of pure minerals and actual ore were conducted, and the results were in good agreement with the preliminary prediction. The results showed that when the hydrocarbon group attached to the N atom in the molecule is replaced by a propyl group, the EHOMO and ELUMO increase, and the molecule has a strong collection ability and weak selectivity. The frontier orbital properties such as the energy can be used to predict the flotation performance of thionocarbamate.
-
-
References
[1] 何桂春, 吴艺鹏, 冯金妮.低碱环境铜硫分离研究进展[J].有色金属科学与工程, 2012, 3(3):47-50. [2] 马鑫, 钟宏, 王帅, 等.硫化矿捕收剂的研究进展[J].应用化工, 2012, 41(10):1791-1795. [3] 孙伟, 杨帆, 胡岳华, 等.前线轨道在黄铜矿捕收剂开发中的应用[J].中国有色金属学报, 2009(8):1524-1532. [4] LIU Guangyi, XIAO Jingjing, ZHOU Diwen, et al. A DFT study on the structure-reactivity relationship of thiophosphorus acids as flotation collectors with sulfide minerals:implication of surface adsorption[J]. Colloids and Surfaces A:Physicochemical and Engineering Aspects, 2013, 434:243-252. [5] LIU Guangyi, ZHONG Hong, XIA Liuyin, et al. Effect of n-substituents on performance of thiourea collectors by density functional theory calculations[J].Transactions of Nonferrous Metals Society of China, 2010, 20(4):695-701. doi: 10.1016/S1003-6326(09)60200-4 [6] 曹飞, 孙传尧, 王化军, 等.黄原酸甲酸酯的电子结构与浮选性能关系的密度泛函研究[J].工程科学学报, 2015, 37(7):851-856. [7] Bag B, Das B, Mishra BK. Geometrical optimization of xanthate collectors with copper ions and their response to flotation[J]. Minerals Engineering, 2011, 24(8):760-765. doi: 10.1016/j.mineng.2011.01.006 [8] Jiushuai Deng, Yanhua Lei, Shuming Wen, et al. Modeling interactions between ethyl xanthate and cu/fe ions using dft/b3lyp approach[J]. International Journal of Mineral Processing, 2015, 140:43-49. doi: 10.1016/j.minpro.2015.04.026 [9] Tingsheng Qiu, Yuanqing He, Xianhui Qiu, et al. Density functional theory and experimental studies of Cu2+ activation on a cyanide-leached sphalerite surface[J]. Journal of Industrial and Engineering Chemistry, 2016. [10] ZHU Yimin, LUO Binbin, SUN Chuanyao, et al. Density functional theory study of alpha-bromolauric acid adsorption on the alpha-quartz (101) surface[J]. Minerals Engineering, 2016, 92:72-77. doi: 10.1016/j.mineng.2016.03.007 [11] Fen Jiao, Jiajia Wu, Wenqing Qin, et al. Interactions of tert dodecyl mercaptan with sphalerite and effects on its flotation behavior[J]. Colloids and Surfaces A:Physicochemical and Engineering Aspects, 2016, 506:104-113. [12] LI Yuqiong, CHEN Jianhua, CHEN ye, et al. Density functional theory study of influence of impurity on electronic properties and reactivity of pyrite[J].Transactions of Nonferrous Metals Society of China, 2011, 21(8):1887-1895. doi: 10.1016/S1003-6326(11)60946-1 [13] LIU Guangyi, ZENG Hongbo, LU Qingye, et al. Adsorption of mercaptobenzoheterocyclic compounds on sulfide mineral surfaces:a density functional theory study of structure-reactivity relations[J]. Colloids and Surfaces A:Physicochemical and Engineering Aspects, 2012, 409:1-9. [14] ZHAO G, ZHONG H, QIU X, et al. The DFT study of cyclohexyl hydroxamic acid as a collector in scheelite flotation[J]. Minerals Engineering, 2013, 49:54-60. doi: 10.1016/j.mineng.2013.04.025 [15] YANG Fan, SUN Wei, HU Yuehua. QSAR analysis of selectivity in flotation of chalcopyrite from pyrite for xanthate derivatives:xanthogen formates and thionocarbamates[J]. Minerals Engineering, 2012, 39:140-148. doi: 10.1016/j.mineng.2012.06.001 [16] LIU Guangyi, ZHONG hong, DAI Tagen, et al. Investigation of the effect of n-substituents on performance of thionocarbamates as selective collectors for copper sulfides by ab initio calculations[J]. Minerals Engineering, 2008, 21(12-14):1050-1054. doi: 10.1016/j.mineng.2008.04.017 -
Access History
Figures(5)
Tables(3)
Export File
Citation
WENG Zhicai, CAO Fei, QIU Xianhui, LI Junwang, ZHOU Dezhi, SUN Desi. Density Functional Theory Study on Flotation Performance of O-isopropyl-N-propyl Thionocarbamate[J]. Conservation and Utilization of Mineral Resources, 2018, (3): 43-48. doi: 10.13779/j.cnki.issn1001-0076.2018.03.008
Format
Content
DownLoad:
-
Figure 1.
Frontier orbitals of IPP、Z-200 and butyl xanthate (BX)
-
Figure 2.
Effect of collector dosage on recovery of chalcopyrite
-
Figure 3.
Effect of collector dosage on recovery of pyrite
-
Figure 4.
Effect of pH on recovery of chalcopyrite
-
Figure 5.
Effect of pH on recovery of pyrite