Structure simulation of MCM-41 type materials

The structural properties of mesoporous molecular sieves with MCM-41 type s tructure were studied by molecular dynamics simulations. The ratio between wall thickness and pore diameter was varied and the stabilization energy of the lattice was determined for a pore diameter range between 15 and 49 Ang strom. With decreasing wall thickness and increasing pore radius an increas e of the stabilization energy was observed. Structures with partially inter connected pores and interrupted walls were found to be energetically unstab le. Radial distribution functions indicated that the walls of MCM-41 type m aterials are preferably amorphous. (C) 2001 Elsevier Science B.V. All right s reserved.