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 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 α-quartz.