Monte Carlo Study of the Nucleation Process during Zeolite Synthesis

An atomic-scale model for silicate solutions is introduced for investigation of the nucleation process during zeolite synthesis in the absence of a structure directing agent. Monte Carlo schemes are developed to determine the equilibrium distribution of silicate cluster sizes within the context of t...

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Bibliographic Details
Published in:arXiv.org 2001-11
Main Authors: Wu, Minghong G, Deem, Michael W
Format: Article
Language:English
Subjects:
Clusters
Computer simulation
Histograms
Monte Carlo simulation
Nucleation
Scale models
Silicon
Synthesis
Zeolites
Online Access:Get full text
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Summary:An atomic-scale model for silicate solutions is introduced for investigation of the nucleation process during zeolite synthesis in the absence of a structure directing agent. Monte Carlo schemes are developed to determine the equilibrium distribution of silicate cluster sizes within the context of this model. How the nucleation barrier and critical cluster size change with Si monomer concentration is discussed. Distance and angle histograms as well as ring size distributions are calculated and compared with known zeolite structures. The free energies of critical clusters are compared with those for small clusters of alpha-quartz.
ISSN:2331-8422
DOI:10.48550/arxiv.0111326