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Kinetic Monte Carlo modeling of silicate oligomerization and early gelation

Zhang, Xue-qing ; Van Santen, Rutger A. ; Jansen, Antonius P. J.

Physical Chemistry Chemical Physics, 2012, Vol.14(34), pp.11969-11973 [Peer Reviewed Journal]

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  • Title:
    Kinetic Monte Carlo modeling of silicate oligomerization and early gelation
  • Author: Zhang, Xue-qing ; Van Santen, Rutger A. ; Jansen, Antonius P. J.
  • Subjects: Agglomeration ; Clusters ; Computer Simulation ; Gelation ; Monte Carlo Methods ; Oligomers ; Silicates ; Zeolites ; Miscellaneous Sciences (So)
  • Is Part Of: Physical Chemistry Chemical Physics, 2012, Vol.14(34), pp.11969-11973
  • Description: 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.
  • Identifier: ISSN: 1463-9076 ; E-ISSN: 1463-9084 ; DOI: 10.1039/c2cp41194f

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