三 ( 氯异丙基 ) 磷酸酯在蒙脱石表面吸附机理的模拟计算

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 cross-linked 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.