Kinetic Monte Carlo modeling of silicate oligomerization and early gelation

X.Q. Zhang, R.A. Santen, van, A.P.J. Jansen

Research output: Contribution to journalArticleAcademicpeer-review

24 Citations (Scopus)

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
Original languageEnglish
Pages (from-to)11969-11973
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number34
DOIs
Publication statusPublished - 2012

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