ArticleMaterials (Basel, Switzerland)2023
3D Off-Lattice Coarse-Grained Monte Carlo Simulations for Nucleation of Alkaline Aluminosilicate Gels.
Article in Materials (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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9 citing papers in PubMed.
- Elastic and Electronic Properties of Alkali Charge-Balanced Calcium Aluminosilicate Hydrate Nanocomposites: A First-Principles Study.ACS omega · 2026Article
- Magnesium-Calcium Exchange-Driven Elastic Properties of Alkali Charge-Balanced Aluminosilicate-Graphene Nanocomposites.Nanomaterials (Basel, Switzerland) · 2026Article
- Coarse-Grained Monte Carlo Simulations of Graphene-Enhanced Geopolymer Nanocomposite Nucleation.Nanomaterials (Basel, Switzerland) · 2025Article
- Atomistic Insights into Silicate Dissolution of Metakaolinite under Alkaline Conditions:Langmuir : the ACS journal of surfaces and colloids · 2024Article
- Goldene: An Anisotropic Metallic Monolayer with Remarkable Stability and Rigidity and Low Lattice Thermal Conductivity.Materials (Basel, Switzerland) · 2024Article
- Multicriteria optimization of the composition, thermodynamic and strength properties of fly-ash as an additive in metakaolin-based geopolymer composites.Scientific reports · 2024Article
- Coarse-Grained Monte Carlo Simulations with Octree Cells for Geopolymer Nucleation at Different pH Values.Materials (Basel, Switzerland) · 2023Article
- Preparation a High-Performance of Gangue-Based Geopolymer Backfill Material: Recipes Optimization Using the Taguchi Method.Materials (Basel, Switzerland) · 2023Article
- Silicate Dissolution Mechanism from Metakaolinite Using Density Functional Theory.Nanomaterials (Basel, Switzerland) · 2023Article
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5 authors.
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Abstract
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.
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