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为实现黏土矿物颗粒界面疏水调控进而提高难沉降煤泥水处理效果,研究了水分子在铵伊利石表面的吸附机理.采用密度泛函理论方法对水分子在铵伊利石有晶格取代的(001)面和不存在晶格取代的(001)面上的吸附进行模拟计算.结果表明:水分子在(001)面吸附的最强活性点位于晶格取代原子Al成键的氧原子处,吸附最稳定的水分子垂直于有NH_4~+的硅氧环,并与NH_4~+和活性原子形成共2个氢键作用,吸附能为-0.67eV,且水分子有将NH_4~+拉离(001)面的趋势;水分子在(001)面的最稳定吸附主要是位于硅氧环空穴上方,水分子与表面氧原子形成3个氢键,吸附能为-0.41eV.2种最稳定吸附均存在微弱的静电吸附.选择合适的阳离子型疏水药剂与NH+4发生交换吸附,覆盖(001)面活性点,破坏水分子的稳定吸附,理论上可实现铵伊利石等黏土类矿物颗粒界面的疏水调控.
In order to realize the hydrophobic interface of clay mineral particles and improve the treatment effect of refractory slime water, the adsorption mechanism of water molecules on ammonium illite surface was studied. The density functional theory (DFT) ) On the (001) surface with and without lattice substitution was simulated.The results show that the strongest active sites adsorbed on the (001) surface of the water molecules are located at the oxygen atoms bonded to the Al atoms in the lattice-substituted atoms, and the adsorption The most stable water molecules are perpendicular to the siloxane ring with NH_4 ~ + and form a total of 2 hydrogen bonds with NH_4 ~ + and active atoms, the adsorption energy is -0.67eV, and the water molecules have pulled NH_4 ~ + 001). The most stable adsorption of water molecules on the (001) surface is mainly located above the silicon oxygen ring hole. Three hydrogen bonds are formed between the water molecules and the surface oxygen atoms, and the adsorption energy is -0.41eV.2 The most stable Adsorption of weak electrostatic adsorption exist.Choosing the appropriate cationic hydrophobic agent exchange adsorption with NH + 4, covering (001) surface active points, destruction of the stable adsorption of water molecules, in theory, the realization of ammonium illite and other clay mineral particles Hydrophobic interface control.