The modeling of wall structure of siliceous MCM-41 based on the formation process

摘要

The Monte Carlo and molecular dynamics methods in combination with a continuous electron density representation were applied to the framework modeling of siliceous MCM-41. The X-ray diffraction intensities calculated using a computer simulation technique were strongly influenced by an atomic disordering in the wall structure. Namely, the layer structure in the wall was shown to be fitted better than the amorphous structure. It was also found from the electron density maps that the wall structure of MCM-41 is not uniform, namely a large difference in the charge density exists. This indicates that an understanding of the formation process of MCM-41 is needed for the modeling.