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Diffusion/Reaction Limited Aggregation Approach for Microstructure Evolution and Condensation Kinetics during Synthesis of Silica-Based Alcogels
A base-catalysed methyltrimethoxysilane (MTMS) colloidal gel formation was implemented as a cellular automaton (CA) system, specifically diffusion and/or reaction-limited aggregation. The initial characteristic model parameters were determined based on experimental synthesis of MTMS-based, ambient-p...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9916539/ https://www.ncbi.nlm.nih.gov/pubmed/36768318 http://dx.doi.org/10.3390/ijms24031999 |
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author | Borzęcka, Nina Helena Nowak, Bartosz Pakuła, Rafał Przewodzki, Robert Gac, Jakub Maksymilian |
author_facet | Borzęcka, Nina Helena Nowak, Bartosz Pakuła, Rafał Przewodzki, Robert Gac, Jakub Maksymilian |
author_sort | Borzęcka, Nina Helena |
collection | PubMed |
description | A base-catalysed methyltrimethoxysilane (MTMS) colloidal gel formation was implemented as a cellular automaton (CA) system, specifically diffusion and/or reaction-limited aggregation. The initial characteristic model parameters were determined based on experimental synthesis of MTMS-based, ambient-pressure-dried aerogels. The applicability of the numerical approach to the prediction of gels’ condensation kinetics and their structure was evaluated. The developed model reflects the kinetics properly within the investigated chemical composition range (in strongly reaction-limited aggregation conditions) and, to a slightly lesser extent, the structural properties of aggregates. Ultimately, a relatively simple numerical model reflecting silica-based gel formation was obtained and verified experimentally. The CA simulations have proved valid for understanding the relation between the initial chemical composition and kinetics constants of MTMS-based synthesis and their impact on secondary particle aggregation process kinetics. |
format | Online Article Text |
id | pubmed-9916539 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-99165392023-02-11 Diffusion/Reaction Limited Aggregation Approach for Microstructure Evolution and Condensation Kinetics during Synthesis of Silica-Based Alcogels Borzęcka, Nina Helena Nowak, Bartosz Pakuła, Rafał Przewodzki, Robert Gac, Jakub Maksymilian Int J Mol Sci Article A base-catalysed methyltrimethoxysilane (MTMS) colloidal gel formation was implemented as a cellular automaton (CA) system, specifically diffusion and/or reaction-limited aggregation. The initial characteristic model parameters were determined based on experimental synthesis of MTMS-based, ambient-pressure-dried aerogels. The applicability of the numerical approach to the prediction of gels’ condensation kinetics and their structure was evaluated. The developed model reflects the kinetics properly within the investigated chemical composition range (in strongly reaction-limited aggregation conditions) and, to a slightly lesser extent, the structural properties of aggregates. Ultimately, a relatively simple numerical model reflecting silica-based gel formation was obtained and verified experimentally. The CA simulations have proved valid for understanding the relation between the initial chemical composition and kinetics constants of MTMS-based synthesis and their impact on secondary particle aggregation process kinetics. MDPI 2023-01-19 /pmc/articles/PMC9916539/ /pubmed/36768318 http://dx.doi.org/10.3390/ijms24031999 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Borzęcka, Nina Helena Nowak, Bartosz Pakuła, Rafał Przewodzki, Robert Gac, Jakub Maksymilian Diffusion/Reaction Limited Aggregation Approach for Microstructure Evolution and Condensation Kinetics during Synthesis of Silica-Based Alcogels |
title | Diffusion/Reaction Limited Aggregation Approach for Microstructure Evolution and Condensation Kinetics during Synthesis of Silica-Based Alcogels |
title_full | Diffusion/Reaction Limited Aggregation Approach for Microstructure Evolution and Condensation Kinetics during Synthesis of Silica-Based Alcogels |
title_fullStr | Diffusion/Reaction Limited Aggregation Approach for Microstructure Evolution and Condensation Kinetics during Synthesis of Silica-Based Alcogels |
title_full_unstemmed | Diffusion/Reaction Limited Aggregation Approach for Microstructure Evolution and Condensation Kinetics during Synthesis of Silica-Based Alcogels |
title_short | Diffusion/Reaction Limited Aggregation Approach for Microstructure Evolution and Condensation Kinetics during Synthesis of Silica-Based Alcogels |
title_sort | diffusion/reaction limited aggregation approach for microstructure evolution and condensation kinetics during synthesis of silica-based alcogels |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9916539/ https://www.ncbi.nlm.nih.gov/pubmed/36768318 http://dx.doi.org/10.3390/ijms24031999 |
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