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Modelling Organic Gel Growth in Three Dimensions: Textural and Fractal Properties of Resorcinol–Formaldehyde Gels
Tailoring the properties of porous organic materials, such as resorcinol–formaldehyde gels, for use in various applications has been a central focus for many studies in recent years. In order to achieve effective optimisation for each application, this work aims to assess the impact of the various s...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7559592/ https://www.ncbi.nlm.nih.gov/pubmed/32764292 http://dx.doi.org/10.3390/gels6030023 |
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author | Martin, Elisha Prostredny, Martin Fletcher, Ashleigh Mulheran, Paul |
author_facet | Martin, Elisha Prostredny, Martin Fletcher, Ashleigh Mulheran, Paul |
author_sort | Martin, Elisha |
collection | PubMed |
description | Tailoring the properties of porous organic materials, such as resorcinol–formaldehyde gels, for use in various applications has been a central focus for many studies in recent years. In order to achieve effective optimisation for each application, this work aims to assess the impact of the various synthesis parameters on the final textural properties of the gel. Here, the formation of porous organic gels is modelled using a three-dimensional lattice-based Monte Carlo simulation. We model growth from monomer species into the interconnected primary clusters of a gel, and account for varying catalyst concentration and solids content, two parameters proven to control gel properties in experimental work. In addition to analysing the textural properties of the simulated materials, we also explore their fractal properties through correlation dimension and Hurst exponent calculations. The correlation dimension shows that while fractal properties are not typically observed in scattering experiments, they are possible to achieve with sufficiently low solids content and catalyst concentration. Furthermore, fractal properties are also apparent from the analysis of the diffusion path of guest species through the gel’s porous network. This model, therefore, provides insight into how porous organic gels can be manufactured with their textural and fractal properties computationally tailored according to the intended application. |
format | Online Article Text |
id | pubmed-7559592 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-75595922020-10-29 Modelling Organic Gel Growth in Three Dimensions: Textural and Fractal Properties of Resorcinol–Formaldehyde Gels Martin, Elisha Prostredny, Martin Fletcher, Ashleigh Mulheran, Paul Gels Article Tailoring the properties of porous organic materials, such as resorcinol–formaldehyde gels, for use in various applications has been a central focus for many studies in recent years. In order to achieve effective optimisation for each application, this work aims to assess the impact of the various synthesis parameters on the final textural properties of the gel. Here, the formation of porous organic gels is modelled using a three-dimensional lattice-based Monte Carlo simulation. We model growth from monomer species into the interconnected primary clusters of a gel, and account for varying catalyst concentration and solids content, two parameters proven to control gel properties in experimental work. In addition to analysing the textural properties of the simulated materials, we also explore their fractal properties through correlation dimension and Hurst exponent calculations. The correlation dimension shows that while fractal properties are not typically observed in scattering experiments, they are possible to achieve with sufficiently low solids content and catalyst concentration. Furthermore, fractal properties are also apparent from the analysis of the diffusion path of guest species through the gel’s porous network. This model, therefore, provides insight into how porous organic gels can be manufactured with their textural and fractal properties computationally tailored according to the intended application. MDPI 2020-08-05 /pmc/articles/PMC7559592/ /pubmed/32764292 http://dx.doi.org/10.3390/gels6030023 Text en © 2020 by the authors. 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 (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Martin, Elisha Prostredny, Martin Fletcher, Ashleigh Mulheran, Paul Modelling Organic Gel Growth in Three Dimensions: Textural and Fractal Properties of Resorcinol–Formaldehyde Gels |
title | Modelling Organic Gel Growth in Three Dimensions: Textural and Fractal Properties of Resorcinol–Formaldehyde Gels |
title_full | Modelling Organic Gel Growth in Three Dimensions: Textural and Fractal Properties of Resorcinol–Formaldehyde Gels |
title_fullStr | Modelling Organic Gel Growth in Three Dimensions: Textural and Fractal Properties of Resorcinol–Formaldehyde Gels |
title_full_unstemmed | Modelling Organic Gel Growth in Three Dimensions: Textural and Fractal Properties of Resorcinol–Formaldehyde Gels |
title_short | Modelling Organic Gel Growth in Three Dimensions: Textural and Fractal Properties of Resorcinol–Formaldehyde Gels |
title_sort | modelling organic gel growth in three dimensions: textural and fractal properties of resorcinol–formaldehyde gels |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7559592/ https://www.ncbi.nlm.nih.gov/pubmed/32764292 http://dx.doi.org/10.3390/gels6030023 |
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