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Probing The Mechanism Of Silica Polymerization At Ambient Temperatures Using Monte Carlo Simulations, Peter A. Monson, Ateeque Malani, Scott M. Auerbach
Probing The Mechanism Of Silica Polymerization At Ambient Temperatures Using Monte Carlo Simulations, Peter A. Monson, Ateeque Malani, Scott M. Auerbach
Peter A. Monson
We have developed a model for silica polymerization at ambient temperatures and low densities and have studied this using reactive Monte Carlo simulations. The model focuses on SiO4 coordination with the energetics of hydrolysis and condensation reactions treated via the reaction ensemble. The simplicity of the model makes large system sizes accessible on a modest computation budget, although it is necessary to make additional assumptions in order to use the reactive Monte Carlo method as a simulation of the system dynamics. Excellent agreement for the evolution of the Qn distribution is obtained upon comparing the simulation results to experimental observations. …
Modeling Nanoparticle Formation During Early Stages Of Zeolite Growth: A Low-Coordination Lattice Model Of Template Penetration, Peter A. Monson, L. Jin, Scott M. Auerbach
Modeling Nanoparticle Formation During Early Stages Of Zeolite Growth: A Low-Coordination Lattice Model Of Template Penetration, Peter A. Monson, L. Jin, Scott M. Auerbach
Peter A. Monson
We present an extension of the simple-cubic lattice model developed by Jorge et al. [ J. Am. Chem. Soc. 2005, 127, 14388] of nanoparticle growth in the clear solution synthesis of silicalite-1 (MFI). We have implemented the model on a body-center cubic (bcc) lattice with second-neighbor repulsions, to generate a four-coordinate network that mimics the tetrahedral structure of silica. With this low-coordination lattice model we observe that the nanoparticles are metastable, possessing a core−shell structure with mostly silica in the core and templates forming a shell. Nanoparticle size is found to increase with temperature and decrease with solution pH, in …