Modelling organic gel growth in three-dimensions : textural and fractal properties of resorcinol-formaldehyde gels

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Martin, Elisha and Prostredny, Martin and Fletcher, Ashleigh and Mulheran, Paul (2020) Modelling organic gel growth in three-dimensions : textural and fractal properties of resorcinol-formaldehyde gels. Gels, 6 (3). 23. ISSN 2310-2861 (https://doi.org/10.3390/gels6030023)

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Abstract

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.

ORCID iDs

Martin, Elisha, Prostredny, Martin ORCID logoORCID: https://orcid.org/0000-0001-5326-2408, Fletcher, Ashleigh ORCID logoORCID: https://orcid.org/0000-0003-3915-8887 and Mulheran, Paul ORCID logoORCID: https://orcid.org/0000-0002-9469-8010;
CORE (COnnecting REpositories)