Unveiling (in)organic polymer crosslinking kinetics through 29si NMR and kinetic Monte Carlo modeling
- Author
- Sofie Verschraegen (UGent) , Alessandro Trigilio (UGent) , Mariya Edeleva (UGent) , Eva Loccufier (UGent) , Lies De Keer, Pablo Reyes Isaacura (UGent) , Klaartje De Buysser (UGent) , Paul Van Steenberge (UGent) , Karen De Clerck (UGent) , Reinhold Dauskardt and Dagmar D'hooge (UGent)
- Organization
- Project
- Abstract
- Network materials are important both in nature and in the field of synthetic chemistry. Depending on the chemistry, the degree or order of the molecular build-up of the network is altering, affecting the macroscopic properties. In this work, a generic framework is presented that enables an unprecedented quantification of polymer network synthesis at the molecular scale based on matrix-based kinetic Monte Carlo simulations. The framework enables obtaining the 3D molecular structure of the network at any synthesis time as well as hard-to-access molecular descriptors such as the molecular pore size distribution. The experimental validation of the framework is illustrated in this work by combining the coupled matrix-based Monte Carlo modeling with 29 Si nuclear magnetic resonance (NMR) to capture the crosslinking kinetics of tetraethyl orthosilicate (TEOS). By developing a dedicated 29Si NMR protocol, the chemical kinetics of the reactions can be understood by reporting the Arrhenius parameters for the most important reactions for the TEOS crosslinking with hydrochloric acid (HCl) as reference case. Moreover, these Arrhenius parameters are used to better understand the non-isothermal kinetics utilized to synthesize sol/gel-like precursor solutions. Successful model validation under both isothermal and non-isothermal conditions is demonstrated, unlocking the door to a better understanding of TEOS crosslinking kinetics and associated material properties.
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Citation
Please use this url to cite or link to this publication: http://hdl.handle.net/1854/LU-01J9V8X9EKBJJXQ60QCW5756YN
- MLA
- Verschraegen, Sofie, et al. “Unveiling (in)Organic Polymer Crosslinking Kinetics through 29si NMR and Kinetic Monte Carlo Modeling.” Annual Meeting of the Belgian Polymer Group (BPG 2024), Abstracts, 2024.
- APA
- Verschraegen, S., Trigilio, A., Edeleva, M., Loccufier, E., De Keer, L., Reyes Isaacura, P., … D’hooge, D. (2024). Unveiling (in)organic polymer crosslinking kinetics through 29si NMR and kinetic Monte Carlo modeling. Annual Meeting of the Belgian Polymer Group (BPG 2024), Abstracts. Presented at the Belgian Polymer Group 2024 Annual Meeting (BPG 2024), Blankenberge, Belgium.
- Chicago author-date
- Verschraegen, Sofie, Alessandro Trigilio, Mariya Edeleva, Eva Loccufier, Lies De Keer, Pablo Reyes Isaacura, Klaartje De Buysser, et al. 2024. “Unveiling (in)Organic Polymer Crosslinking Kinetics through 29si NMR and Kinetic Monte Carlo Modeling.” In Annual Meeting of the Belgian Polymer Group (BPG 2024), Abstracts.
- Chicago author-date (all authors)
- Verschraegen, Sofie, Alessandro Trigilio, Mariya Edeleva, Eva Loccufier, Lies De Keer, Pablo Reyes Isaacura, Klaartje De Buysser, Paul Van Steenberge, Karen De Clerck, Reinhold Dauskardt, and Dagmar D’hooge. 2024. “Unveiling (in)Organic Polymer Crosslinking Kinetics through 29si NMR and Kinetic Monte Carlo Modeling.” In Annual Meeting of the Belgian Polymer Group (BPG 2024), Abstracts.
- Vancouver
- 1.Verschraegen S, Trigilio A, Edeleva M, Loccufier E, De Keer L, Reyes Isaacura P, et al. Unveiling (in)organic polymer crosslinking kinetics through 29si NMR and kinetic Monte Carlo modeling. In: Annual Meeting of the Belgian Polymer Group (BPG 2024), Abstracts. 2024.
- IEEE
- [1]S. Verschraegen et al., “Unveiling (in)organic polymer crosslinking kinetics through 29si NMR and kinetic Monte Carlo modeling,” in Annual Meeting of the Belgian Polymer Group (BPG 2024), Abstracts, Blankenberge, Belgium, 2024.
@inproceedings{01J9V8X9EKBJJXQ60QCW5756YN,
abstract = {{Network materials are important both in nature and in the field of synthetic chemistry. Depending on the
chemistry, the degree or order of the molecular build-up of the network is altering, affecting the macroscopic
properties. In this work, a generic framework is presented that enables an unprecedented quantification of
polymer network synthesis at the molecular scale based on matrix-based kinetic Monte Carlo simulations. The
framework enables obtaining the 3D molecular structure of the network at any synthesis time as well as
hard-to-access molecular descriptors such as the molecular pore size distribution. The experimental validation of
the framework is illustrated in this work by combining the coupled matrix-based Monte Carlo modeling with 29
Si nuclear magnetic resonance (NMR) to capture the crosslinking kinetics of tetraethyl orthosilicate (TEOS). By
developing a dedicated 29Si NMR protocol, the chemical kinetics of the reactions can be understood by reporting
the Arrhenius parameters for the most important reactions for the TEOS crosslinking with hydrochloric acid
(HCl) as reference case. Moreover, these Arrhenius parameters are used to better understand the non-isothermal
kinetics utilized to synthesize sol/gel-like precursor solutions. Successful model validation under both isothermal
and non-isothermal conditions is demonstrated, unlocking the door to a better understanding of TEOS
crosslinking kinetics and associated material properties.}},
author = {{Verschraegen, Sofie and Trigilio, Alessandro and Edeleva, Mariya and Loccufier, Eva and De Keer, Lies and Reyes Isaacura, Pablo and De Buysser, Klaartje and Van Steenberge, Paul and De Clerck, Karen and Dauskardt, Reinhold and D'hooge, Dagmar}},
booktitle = {{Annual Meeting of the Belgian Polymer Group (BPG 2024), Abstracts}},
language = {{eng}},
location = {{Blankenberge, Belgium}},
pages = {{1}},
title = {{Unveiling (in)organic polymer crosslinking kinetics through 29si NMR and kinetic Monte Carlo modeling}},
url = {{https://bpg2024.ldorganisation.com/#:~:text=This%20year%20the%20BPG%20Annual,both%20by%20industrials%20and%20academics.}},
year = {{2024}},
}