PORE WALL STRUCTURE MODELING OF MCM-41 TYPE SILICA USING MOLECULAR DYNAMICS SIMULATION

摘要

Modeling of MCM-41 type porous silica was performed using the molecular dynamics (MD) simulation. Some porous silica models were generated for the materials with ca. 3 nm diameter and more than 1000 m~2g~(-1) surface area. The hexagon and circle type of pore appeared as the cross-section depending on different density. The enthalpy difference between these models and α-quartz was larger than that between silica glass and α-quartz. MD calculation revealed that the mean Si-O-Si bond angle in MCM-41 type silica is smaller than that in silica. This result supports our experimental results.