三(氯异丙基)磷酸酯在蒙脱石表面吸附机理的模拟计算

Simulation Calculation for Adsorption Mechanism of Tris(chloroisopropyl) Phosphate on Surface of Montmorillonite

基于密度泛函理论研究了三(氯异丙基)磷酸酯(TCPP)与钠基蒙脱石(NaMMT)凝胶化的机理,在微观水平上建立TCPP和NaMMT的分子模型并计算了在无水和有水状态下TCPP在NaMMT的001表面以及晶层间的吸附参数。结果表明,TCPP在NaMMT的001表面和晶层间均能通过物理作用稳定吸附,钠离子有利于TCPP在NaMMT表面的吸附。在有水分子状态下TCPP与水分子在NaMMT表面协同吸附,水分子作为"桥梁"将TCPP与NaMMT表面连接起来,增强了它们之间的相互作用。实验结果亦表明,水分能明显提高TCPP与NaMMT的凝胶化速度。NaMMT与TCPP通过强相互作用自发溶胀形成物理交联结构,吸收大量的TCPP液体。水分增强了体系的相互作用,使交联网络更容易形成,从而加速凝胶化过程。

To explore the gelation mechanism of tris(chloroisopropyl)phosphate(TCPP)and sodium montmorillonite(NaMMT),the molecular models of TCPP and NaMMT at the micro level were established based on the density functional theory method,The adsorption parameters of TCPP on 001 lattice plane and interplanar of NaMMT in anhydrous and hydrous conditions were calculated.The results show that TCPP can stably adsorb on the 001 lattice plane and interplanar of NaMMT through physical force.And sodium ions are beneficial to the adsorption of TCPP on NaMMT surface.In the presence of water molecules TCPP and water molecule on the surface of NaMMT exhibit synergistic adsorption,and water molecules serve as"bridges"to connect TCPP and NaMMT surfaces,enhancing interaction between them.Experimental research also shows that water can significantly accelerate the gelation rate of TCPP and NaMMT.NaMMT and TCPP swell spontaneously through strong interaction to form a physical crosslinked structure,and then the network can absorb a large amount of TCPP liquid,and water molecules enhance the interaction of the system,making the cross-linked network easier to form,which accelerate the gelation process.