本文選題：水分子 + 銨伊利石��； 參考：《中國(guó)礦業(yè)大學(xué)學(xué)報(bào)》2017年06期

【摘要】：為實(shí)現(xiàn)黏土礦物顆粒界面疏水調(diào)控進(jìn)而提高難沉降煤泥水處理效果,研究了水分子在銨伊利石表面的吸附機(jī)理.采用密度泛函理論方法對(duì)水分子在銨伊利石有晶格取代的(001)面和不存在晶格取代的(001)面上的吸附進(jìn)行模擬計(jì)算.結(jié)果表明:水分子在(001)面吸附的最強(qiáng)活性點(diǎn)位于晶格取代原子Al成鍵的氧原子處,吸附最穩(wěn)定的水分子垂直于有NH_4~+的硅氧環(huán),并與NH_4~+和活性原子形成共2個(gè)氫鍵作用,吸附能為-0.67eV,且水分子有將NH_4~+拉離(001)面的趨勢(shì);水分子在(001)面的最穩(wěn)定吸附主要是位于硅氧環(huán)空穴上方,水分子與表面氧原子形成3個(gè)氫鍵,吸附能為-0.41eV.2種最穩(wěn)定吸附均存在微弱的靜電吸附.選擇合適的陽離子型疏水藥劑與NH+4發(fā)生交換吸附,覆蓋(001)面活性點(diǎn),破壞水分子的穩(wěn)定吸附,理論上可實(shí)現(xiàn)銨伊利石等黏土類礦物顆粒界面的疏水調(diào)控.
[Abstract]:The adsorption mechanism of water molecules on the surface of ammonium Illite was studied in order to regulate the interface of clay minerals and improve the treatment effect of refractory coal slime water. The density functional theory (DFT) method is used to simulate the adsorption of water molecules on the surface of ammonium Illite with lattice substitution and on the surface without lattice substitution. The results show that the strongest active point of adsorption of water molecules on the surface is located at the oxygen atoms which replace Al atoms in crystal lattice. The most stable water molecules adsorbed are perpendicular to the SiO2 ring with NH _ 4 ~, and form two hydrogen bonds with NH _ 4 ~ and active atoms. The adsorption energy is -0.67 EV, and the water molecule has the tendency of pulling NH _ 4 ~ D _ (001) from the surface, and the most stable adsorption of the water molecule on the surface is mainly located above the annular hole, and the water molecule forms three hydrogen bonds with the oxygen atoms on the surface. The adsorption energy is -0.41eV.2 the most stable adsorption exists weak electrostatic adsorption. The suitable cationic hydrophobic agent was selected to exchange and adsorb with NH _ 4, covering the active point of the surface of NH _ 4, which destroyed the stable adsorption of water molecules, and could realize the hydrophobic regulation of the interface of clay particles such as ammonium Illite in theory.
【作者單位】： 安徽理工大學(xué)材料科學(xué)與工程學(xué)院;新疆工程學(xué)院機(jī)械工程系;
【基金】：國(guó)家自然科學(xué)基金項(xiàng)目(51474011) 中國(guó)博士后基金項(xiàng)目(2014M561810) 安徽省自然科學(xué)基金項(xiàng)目(1508085QE90)
【分類號(hào)】：O647.3;TD94
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本文編號(hào)：2016590