title: Kinetic Monte Carlo modeling of silicate oligomerization and early gelation.
abstract: We present a lattice-gas kinetic Monte Carlo model to investigate the formation of silicate oligomers, their aggregation and the subsequent gelation process. In the early oligomerization stage, the 3-rings are metastable, 5-rings and 6-rings are formed in very small quantities, 4-rings are abundant species, linear and branched species are transformed into more compact structures. Results reveal that the gelation proceeds from 4-ring containing species. A significant amount of 5-rings and 6-rings, sharing Si with 4-ring, form in the aging stage. These reveal the formation mechanism of silicate rings and clusters during zeolite synthesis.
authors: Laboratory of Inorganic Materials Chemistry, ST/SMK, Eindhoven University of Technology, P. O. Box 513, 5600 MB Eindhoven, The Netherlands.
authors: Xue-Qing
authors: XQ
authors: Zhang
authors: Rutger A
authors: RA
authors: van Santen
authors: Antonius P J
authors: AP
authors: Jansen