本文選題：黃銅礦　切入點(diǎn)：電子結(jié)構(gòu)　出處：《江西理工大學(xué)》2017年碩士論文　論文類(lèi)型：學(xué)位論文

【摘要】：礦物的組成結(jié)構(gòu)直接影響了礦物的浮選特性,所以為了更好地了解礦物的相關(guān)特性,本文對(duì)黃銅礦晶體構(gòu)型做出了深入的探究。利用Material Studio軟件分析了黃銅礦的能帶結(jié)構(gòu)、態(tài)密度、Mulliken布居、和前線軌道的相關(guān)性質(zhì),研究它們與黃銅礦構(gòu)型浮選特性之間的關(guān)聯(lián)。通過(guò)對(duì)礦物表面剪切過(guò)程中產(chǎn)生的原子缺失和能量的計(jì)算,確定了最優(yōu)解離面{001}面為黃銅礦的主要作用面。黃銅礦費(fèi)米能級(jí)附近的態(tài)密度主要由S 3p和Fe 3d提供,表明對(duì)于黃銅礦來(lái)說(shuō),其表面發(fā)生的氧化反應(yīng)過(guò)程中礦物表面Fe原子首先與水分子反應(yīng)生成難容的Fe(OH)3,硫有部分生成硫單質(zhì),附著在礦物表面,隔絕了表面與水的接觸,增強(qiáng)了疏水性,這就是黃銅礦表面疏水性的原因。由于Fe與水發(fā)生反應(yīng)過(guò)程中已經(jīng)提供電子,所以在黃銅礦與捕收劑作用過(guò)程中主要由Cu與捕收劑分子中核心作用原子形成相互吸附。選取MBT、MBI以及VI基團(tuán)作為作用官能團(tuán),以St為單體合成納米粒子捕收劑,采用Material Studio中Visualizer模塊繪制各分子結(jié)構(gòu),根據(jù)實(shí)際藥劑合成過(guò)程中的反應(yīng)原理,通過(guò)Material Studio軟件Visualizer模塊和Build Polymers模塊構(gòu)建出20~30種具有代表性的分子結(jié)構(gòu),通過(guò)Dmol3模塊對(duì)所構(gòu)建的藥劑分子進(jìn)行結(jié)構(gòu)優(yōu)化,通過(guò)聲子譜分析找到無(wú)虛頻的穩(wěn)定結(jié)構(gòu)。運(yùn)用分子模擬理論,采用Forcite模塊計(jì)算了黃銅礦表面分別與VI、MBI和MBT,Nano-VI、Nano-MBI和Nano-MBT等六種藥劑分別在真空環(huán)境和水環(huán)境下的吸附能,可以發(fā)現(xiàn)無(wú)論在真空環(huán)境還是水環(huán)境下,納米藥劑的作用效果強(qiáng)于普通藥劑,既Nano-MBTNano-MBINano-VIMBTMBIVI,所以納米藥劑對(duì)黃銅礦具有更好的可浮性,黃銅礦的純礦物實(shí)驗(yàn)驗(yàn)證了這一點(diǎn)。
[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.
【學(xué)位授予單位】：江西理工大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2017
【分類(lèi)號(hào)】：TD923.13

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