Chi Xiaopeng, Guo Yunshan, Zhong Shuiping, Li Guoyao, Lv Xulong
State Key Laboratory of Comprehensive Utilization of Low-Grade Refractory Gold Ores, Zijin Mining Group Co.,Ltd. Shanghang 364200 China
School of Zijin Mining, Fuzhou University Fuzhou Fujian 350108 China.
RSC Adv. 2020 Jan 21;10(6):3520-3528. doi: 10.1039/c9ra09648e. eCollection 2020 Jan 16.
Based on the homology principle in advanced pharmaceutical chemistry, a new high efficiency and low toxicity collector, -butyl -(1-chloroethyl)carbonodithioate, was designed. By using molecular simulation technology, MS (Materials Studio) was used to build the molecular model of the collector. The molecular structure was relaxed and optimized. The process of interaction between reagent and mineral surface was simulated and the interaction energy of reagent and mineral surface was calculated by density functional theory (DFT). The interaction process of the new collector and butyl xanthate on the mineral surface and the interaction energy of these two reagents and mineral surface were compared. The molecular structure of the new collector was designed from the perspective of the difference of the interaction energy between the reagents and the mineral surface. According to the results of molecular design and modelling, the new collector was synthesized. The flotation tests of pure minerals and real ores were carried out to verify the new collector. The experimental results showed that the collector has the characteristics of low toxicity, high selectivity, moderate collecting ability and low cost, and it is more suitable for flotation of the complex and refractory copper sulfide with low grade and fine dissemination.
基于高等药物化学中的同源性原理，设计了一种新型高效低毒捕收剂——丁基-(1-氯乙基)二硫代碳酸酯。利用分子模拟技术，使用Materials Studio（MS）构建捕收剂的分子模型。对分子结构进行弛豫和优化。通过密度泛函理论（DFT）模拟试剂与矿物表面的相互作用过程，并计算试剂与矿物表面的相互作用能。比较了新型捕收剂与丁基黄药在矿物表面的相互作用过程以及这两种试剂与矿物表面的相互作用能。从试剂与矿物表面相互作用能的差异角度设计了新型捕收剂的分子结构。根据分子设计和建模结果，合成了新型捕收剂。进行了纯矿物和实际矿石的浮选试验以验证新型捕收剂。实验结果表明，该捕收剂具有低毒、高选择性、捕收能力适中、成本低等特点，更适合低品位、细粒嵌布的复杂难选硫化铜矿的浮选。
