黄铜矿纳米捕收剂分子动力学模拟

发布时间：2018-03-14 08:17

本文选题：黄铜矿　切入点：电子结构　出处：《江西理工大学》2017年硕士论文　论文类型：学位论文

【摘要】：矿物的组成结构直接影响了矿物的浮选特性,所以为了更好地了解矿物的相关特性,本文对黄铜矿晶体构型做出了深入的探究。利用Material Studio软件分析了黄铜矿的能带结构、态密度、Mulliken布居、和前线轨道的相关性质,研究它们与黄铜矿构型浮选特性之间的关联。通过对矿物表面剪切过程中产生的原子缺失和能量的计算,确定了最优解离面{001}面为黄铜矿的主要作用面。黄铜矿费米能级附近的态密度主要由S 3p和Fe 3d提供,表明对于黄铜矿来说,其表面发生的氧化反应过程中矿物表面Fe原子首先与水分子反应生成难容的Fe(OH)3,硫有部分生成硫单质,附着在矿物表面,隔绝了表面与水的接触,增强了疏水性,这就是黄铜矿表面疏水性的原因。由于Fe与水发生反应过程中已经提供电子,所以在黄铜矿与捕收剂作用过程中主要由Cu与捕收剂分子中核心作用原子形成相互吸附。选取MBT、MBI以及VI基团作为作用官能团,以St为单体合成纳米粒子捕收剂,采用Material Studio中Visualizer模块绘制各分子结构,根据实际药剂合成过程中的反应原理,通过Material Studio软件Visualizer模块和Build Polymers模块构建出20~30种具有代表性的分子结构,通过Dmol3模块对所构建的药剂分子进行结构优化,通过声子谱分析找到无虚频的稳定结构。运用分子模拟理论,采用Forcite模块计算了黄铜矿表面分别与VI、MBI和MBT,Nano-VI、Nano-MBI和Nano-MBT等六种药剂分别在真空环境和水环境下的吸附能,可以发现无论在真空环境还是水环境下,纳米药剂的作用效果强于普通药剂,既Nano-MBTNano-MBINano-VIMBTMBIVI,所以纳米药剂对黄铜矿具有更好的可浮性,黄铜矿的纯矿物实验验证了这一点。
[Abstract]:The composition structure of minerals directly affects the flotation characteristics of minerals. In order to better understand the related characteristics of minerals, the crystal configuration of chalcopyrite is studied in this paper. The band structure of chalcopyrite is analyzed by Material Studio software. The density of states, Mulliken population, and the properties of frontier orbitals are studied, and the correlation between them and the flotation characteristics of chalcopyrite configuration is studied. The atomic deletion and energy generated in the shear process of mineral surface are calculated. The optimum dissociation surface {001} is determined as the main action surface of chalcopyrite. The density of states near the Fermi level of chalcopyrite is mainly provided by S 3p and Fe 3d, indicating that for chalcopyrite, During the oxidation reaction on the mineral surface, Fe atoms on the mineral surface first react with the water molecules to form the intolerable FeOHH3. The sulfur has part of the sulfur element, which is attached to the mineral surface, thus isolating the contact between the surface and the water, thus enhancing the hydrophobicity of the mineral surface. This is why the surface of chalcopyrite is hydrophobic. Therefore, the interaction between chalcopyrite and collector is mainly formed by the interaction of Cu and the core atoms in the collector molecule. The MBT MBI and VI groups are selected as functional groups, and St is used as monomer to synthesize the collector of nanoparticles. The molecular structures were drawn by Visualizer module in Material Studio. According to the reaction principle in the process of pharmaceutical synthesis, 30 representative molecular structures were constructed by Material Studio software Visualizer module and Build Polymers module. The structure of the pharmaceutical molecule was optimized by Dmol3 module, and the stable structure without virtual frequency was found by phonon spectrum analysis. The adsorption energy of chalcopyrite surface, VII-MBI, MBTO-VIO-MBI and Nano-MBT in vacuum environment and water environment were calculated by Forcite module. It is found that the effect of nano-medicament is better than that of ordinary medicament in vacuum or water environment. Since Nano-MBT Nano-MBINano-VIMBTMBIVI, the nano-reagent has better floatability to chalcopyrite, which is verified by pure mineral experiments of chalcopyrite.
【学位授予单位】：江西理工大学
【学位级别】：硕士
【学位授予年份】：2017
【分类号】：TD923.13

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