本文選題：量子化學(xué) + 分子動(dòng)力學(xué)　； 參考：《江西理工大學(xué)》2017年碩士論文

【摘要】：隨著浮選理論的發(fā)展,對浮選體系的研究不只停留在不同因素影響下的回收率的研究上,研究人員借助于新興的研究手段——分子模擬,通過對浮選體系的建模,從微觀領(lǐng)域更直觀的觀察浮選反應(yīng)中藥劑及水在礦物表面的作用方式與分子動(dòng)力學(xué)過程,加深了對浮選機(jī)理的理解。本文采用量子化學(xué)方法,對鋰云母及(001)表面的構(gòu)型參數(shù)和性質(zhì)進(jìn)行了分析,并探究了鋰云母構(gòu)型參數(shù)與浮選性能之間的相互聯(lián)系。利用分子動(dòng)力學(xué)相關(guān)軟件探究了捕收劑分子與鋰云母作用面的吸附機(jī)理,并利用鋰云母實(shí)際礦物進(jìn)行浮選驗(yàn)證。鋰云母電子結(jié)構(gòu)研究表明,鋰云母晶體結(jié)構(gòu)中費(fèi)米能級附近的態(tài)密度是由O2p、Si3p主要貢獻(xiàn),所以O(shè)、Si為鋰云母表面的活性位點(diǎn)。鋰云母浮選試驗(yàn)時(shí)礦物表面解離,露出大量的K+和[SiO4]-,K+在水溶液中極易溶解,鋰云母作用面可以與羥基發(fā)生相互結(jié)合,使得在很寬的pH值范圍內(nèi)鋰云母帶負(fù)電并且零電點(diǎn)很低,造成鋰云母較易用十二胺進(jìn)行浮選回收,而不易用油酸鈉。鋰云母(001)面與捕收劑分子的作用構(gòu)型表明,水條件下,水化作用在表面K+離子與鋰云母表面的相互作用中并不占優(yōu)勢,表面K+離子仍然吸附在鋰云母表面。水分子在鋰云母(001)面形成水分子層,吸附能為-11.35 kcal/mol小于藥劑分子在鋰云母表面的相互作用能,因此藥劑分子與鋰云母(001)面發(fā)生相互作用的絡(luò)合構(gòu)型中二者中間隔著水分子層。三者對鋰云母的捕收性能為組合捕收劑(十二胺和油酸)十二胺油酸,與真空環(huán)境一致。-NH2與鋰云母(001)面的作用強(qiáng)度大于-OH與鋰云母(001)面的吸附強(qiáng)度。試驗(yàn)中,捕收劑分子借助-COOH或-NH2吸附在鋰云母(001)面的水分子層,并借助于烴鏈的疏水性實(shí)現(xiàn)鋰云母與水的浮選分離。用組合捕收劑(十二胺和油酸)浮選鋰云母時(shí),配比1:1的組合捕收劑在鋰云母(001)面的吸附效果最佳,組合捕收劑在中性和中堿的環(huán)境下,有利于鋰云母的浮選。純礦物浮選試驗(yàn),驗(yàn)證了組合捕收劑配比為1:1時(shí),在中性環(huán)境下對鋰云母礦的的捕收能力大于單一捕收劑的捕收能力。
[Abstract]:With the development of flotation theory, the study of flotation system is not only focused on the study of the recovery rate under the influence of different factors, but also through the modeling of flotation system by means of molecular simulation, a new research tool. The mechanism of flotation is better understood by observing the action mode of reagent and water on mineral surface and the process of molecular dynamics more intuitively in the micro field. In this paper, the configuration parameters and properties of spodumite and spodumite surface are analyzed by means of quantum chemistry, and the relationship between the configuration parameters and flotation properties of spodumite is discussed. The adsorption mechanism between collector molecule and spodumite interaction surface was investigated by molecular dynamics software, and the flotation verification of spodumite mineral was carried out. The electronic structure of spodumite shows that the density of states near Fermi level in spodumite crystal structure is mainly contributed by O _ 2pN _ Si _ 3p, therefore, Oo _ (Si) is the active site on the surface of spodumite. During the flotation test of spodumite, the mineral surface is dissociated and a large amount of K and [SiO4] -K are easily dissolved in aqueous solution. The spodumite interaction surface can be combined with hydroxyl group, which makes spodumite with negative charge and low zero current point in a wide pH range. Spodumite is easy to be recovered by floatation with dodecylamine, but sodium oleate is not easy to be recovered. The configuration of the interaction between spodolite surface and collector molecule shows that the hydration is not dominant in the interaction between K ion and spodolite surface, and the surface K ion is still adsorbed on the surface of spodolite. Water molecules form a layer of water molecules on the spodumite surface. The adsorption energy of -11.35 kcal/mol is less than that of the interaction energy of the reagent molecules on the surface of spodumite. Therefore, in the complex configuration of the interaction between the reagent molecules and the spodumite surface, there is a water molecular layer between the two molecules. The collection performance of the three groups for lepidolite is that the combined collector (dodecylamine and oleic acid) dodecylamine oleic acid, and the interaction strength of .-NH _ 2 with spodumite 001) surface is greater than that of -OH and spodumite _ 001 surface in vacuum environment. In the experiment, the collector molecule was adsorbed on the surface of spodumite 001 by -COOH or -NH _ 2, and the flotation separation of spodumite and water was realized by hydrophobicity of hydrocarbon chain. When the combined collector (dodecylamine and oleic acid) is used for the flotation of spodumite, the combined collector of 1:1 has the best adsorption effect on the surface of spodumite. The combined collector is advantageous to the flotation of spodumite in neutral and moderate alkali environment. The flotation tests of pure minerals show that the collection capacity of spodumite ore in neutral environment is greater than that of single collector when the ratio of combined collector is 1:1.
【學(xué)位授予單位】：江西理工大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2017
【分類號】：TD923.13;TD97

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