Investigation of structure formation mechanism of a mesoporous ZSM-5 zeolite by mesoscopic simulation

Abstract

Amphiphilic surfactant molecules have a profound influence in directing zeolite crystallization, while the self-assembly process between the functionalized surfactant and aluminosilicate species is the key factor in determining the structure of zeolites. However, such a complex process is extremely difficult to be characterized experimentally. A novel mesoporous ZSM-5 zeolite with hexagonal mesostructures and crystalline microporous frameworks has been synthesized in our previous work. In present research, dissipative particle dynamics (DPD), a mesoscopic simulation method, has been used to investigate the self-assembly process of a surfactant/tetraethylorthosilicate (TEOS)/water system in order to explore the structure formation mechanism of a mesoporous ZSM-5 zeolite. The simulation results show that under a certain composition, the specially designed bifunctional triquaternary ammonium-type surfactant and TEOS can form spherical core–shell micelles. The core (inner section) of a spherical micelle is occupied by hydrophobic beads, while the shell (outer section) is formed by hydrophilic beads. Besides, an ordered, uniform mesophase can be formed under a constant shear rate and transformed into mesoscale structure. The simulation results are consistent with the corresponding experimental results. Overall, the DPD simulation is a valuable tool to investigate the porogenic mechanism of surfactants. The present approach may open a window for investigating the formation mechanism of mesoporous zeolites that involves the surfactant-driven synthesis process.