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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.
Highlights
The application potential for porous organic materials has been investigated extensively over the years, with a particular focus on those which possess attractive properties, such as low densities and high surface areas
The formation mechanism of porous materials such as resorcinol–formaldehyde gels is captured in this work through the development of a 3D cluster growth and aggregation model
The model explores the effect of activated monomer percentage—a parameter that mimics catalyst concentration—and solids content, and allows comparisons to be drawn between the simulated materials and those synthesised in the lab
Summary
The application potential for porous organic materials has been investigated extensively over the years, with a particular focus on those which possess attractive properties, such as low densities and high surface areas. Materials such as these have proven to be effective in a wide range of applications, many of which are imperative in reducing or eradicating detrimental environmental impacts of industry, heightening their pertinence to recent research. Understanding the mechanism by which these materials form is crucial in determining how various synthesis parameters affect the final structural properties of the gel, and modelling this computationally could permit future optimisation of materials according to their relevant application
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