3D Off-Lattice Coarse-Grained Monte Carlo Simulations for Nucleation of Alkaline Aluminosilicate Gels

This work presents a 3D off-lattice coarse-grained Monte Carlo (CGMC) approach to simulate the nucleation of alkaline aluminosilicate gels, their nanostructure particle size, and their pore size distribution. In this model, four monomer species are coarse-grained with different particle sizes. The novelty is extending the previous on-lattice approach from White et al. (2012 and 2020) by implementing a full off-lattice numerical implementation to consider tetrahedral geometrical constraints when aggregating the particles into clusters. Aggregation of the dissolved silicate and aluminate monomers was simulated until reaching the equilibrium condition of 16.46% and 17.04% in particle number, respectively. The cluster size formation was analyzed as a function of iteration step evolution. The obtained equilibrated nano-structure was digitized to obtain the pore size distribution and this was compared with the on-lattice CGMC and measurement results from White et al. The observed difference highlighted the importance of the developed off-lattice CGMC approach to better describe the nanostructure of aluminosilicate gels.

Automated summary

This study presents a 3D off-lattice coarse-grained Monte Carlo (CGMC) approach to simulate the nucleation, particle size, and pore size distribution of alkaline aluminosilicate gels. The model extends the previous on-lattice approach by implementing tetrahedral geometrical constraints in the aggregation process. The obtained nanostructure was compared with on-lattice CGMC and measurement results, highlighting the importance of the developed off-lattice CGMC approach.