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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...

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Autores principales: Borzęcka, Nina Helena, Nowak, Bartosz, Pakuła, Rafał, Przewodzki, Robert, Gac, Jakub Maksymilian
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
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.
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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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