Summary: New insights into zeolite formation from molecular modeling
Scott M. Auerbach a,b,*, Matthew H. Ford b
, P.A. Monson b
Department of Chemistry, University of Massachusetts Amherst, Amherst, MA 01003, USA
Department of Chemical Engineering, University of Massachusetts Amherst, Amherst, MA 01003, USA
Available online 27 October 2005
We review recent molecular modeling efforts to shed light on the mechanisms of zeolite formation. We focus on studies that model the early
stages of silica polymerization and zeolite nucleation. Electronic structure calculations, classical molecular dynamics, atomistic Monte Carlo
simulations and Monte Carlo simulations of lattice models have been used to probe the formation of zeolites and mesoporous materials. Results
from these modeling studies predict that in early stages of formation, the silicate material is amorphous. Cluster growth is predicted to occur
primarily through Ostwald ripening, and by aggregation of small fragments.
D 2005 Elsevier Ltd. All rights reserved.
Zeolites are nanoporous alumino-silicates used in industrial
applications such as catalysis and separations . Understand-
ing how zeolites nucleate and grow is of fundamental scientific
and technological importance. The formation of the siliceous