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 n...
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MDPI AG
2023-02-01
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| Series: | Materials |
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| Online Access: | https://www.mdpi.com/1996-1944/16/5/1863 |
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| author | Mohammadreza Izadifar Nicolas Castrillon Valencia Peng Xiao Neven Ukrainczyk Eduardus Koenders |
| author_facet | Mohammadreza Izadifar Nicolas Castrillon Valencia Peng Xiao Neven Ukrainczyk Eduardus Koenders |
| author_sort | Mohammadreza Izadifar |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-11T07:19:18Z |
| format | Article |
| id | doaj.art-1508e46ea5754b8fa6350a58c43767e4 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-11T07:19:18Z |
| publishDate | 2023-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-1508e46ea5754b8fa6350a58c43767e42023-11-17T08:03:54ZengMDPI AGMaterials1996-19442023-02-01165186310.3390/ma160518633D Off-Lattice Coarse-Grained Monte Carlo Simulations for Nucleation of Alkaline Aluminosilicate GelsMohammadreza Izadifar0Nicolas Castrillon Valencia1Peng Xiao2Neven Ukrainczyk3Eduardus Koenders4Institute of Construction and Building Materials, Technical University of Darmstadt, Franziska-Braun-Str. 3, 64287 Darmstadt, GermanyInstitute of Construction and Building Materials, Technical University of Darmstadt, Franziska-Braun-Str. 3, 64287 Darmstadt, GermanyInstitute of Construction and Building Materials, Technical University of Darmstadt, Franziska-Braun-Str. 3, 64287 Darmstadt, GermanyInstitute of Construction and Building Materials, Technical University of Darmstadt, Franziska-Braun-Str. 3, 64287 Darmstadt, GermanyInstitute of Construction and Building Materials, Technical University of Darmstadt, Franziska-Braun-Str. 3, 64287 Darmstadt, GermanyThis 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.https://www.mdpi.com/1996-1944/16/5/18633D off-lattice coarse-grained Monte Carloaluminosilicate geopolymer gelsmetakaolinite-based geopolymeralkali silicate solutionnucleationnanostructure |
| spellingShingle | Mohammadreza Izadifar Nicolas Castrillon Valencia Peng Xiao Neven Ukrainczyk Eduardus Koenders 3D Off-Lattice Coarse-Grained Monte Carlo Simulations for Nucleation of Alkaline Aluminosilicate Gels Materials 3D off-lattice coarse-grained Monte Carlo aluminosilicate geopolymer gels metakaolinite-based geopolymer alkali silicate solution nucleation nanostructure |
| title | 3D Off-Lattice Coarse-Grained Monte Carlo Simulations for Nucleation of Alkaline Aluminosilicate Gels |
| title_full | 3D Off-Lattice Coarse-Grained Monte Carlo Simulations for Nucleation of Alkaline Aluminosilicate Gels |
| title_fullStr | 3D Off-Lattice Coarse-Grained Monte Carlo Simulations for Nucleation of Alkaline Aluminosilicate Gels |
| title_full_unstemmed | 3D Off-Lattice Coarse-Grained Monte Carlo Simulations for Nucleation of Alkaline Aluminosilicate Gels |
| title_short | 3D Off-Lattice Coarse-Grained Monte Carlo Simulations for Nucleation of Alkaline Aluminosilicate Gels |
| title_sort | 3d off lattice coarse grained monte carlo simulations for nucleation of alkaline aluminosilicate gels |
| topic | 3D off-lattice coarse-grained Monte Carlo aluminosilicate geopolymer gels metakaolinite-based geopolymer alkali silicate solution nucleation nanostructure |
| url | https://www.mdpi.com/1996-1944/16/5/1863 |
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