Dataset Information

Modelling Organic Gel Growth in Three Dimensions: Textural and Fractal Properties of Resorcinol-Formaldehyde Gels.

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.

SUBMITTER: Martin E

PROVIDER: S-EPMC7559592 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature

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Publications

Modelling Organic Gel Growth in Three Dimensions: Textural and Fractal Properties of Resorcinol-Formaldehyde Gels.

Martin Elisha E Prostredny Martin M Fletcher Ashleigh A Mulheran Paul P

Gels (Basel, Switzerland) 20200805 3

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 ...[more]

PMID: 32764292

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Project description:Assessing the efficacy of specific porous materials for use in various applications has been a central focus for many experimental studies over the years, with a view to altering the material properties according to the desired characteristics. The application potential for one such class of nanoporous materials-organic resorcinol-formaldehyde (RF) gels-is of particular interest, due to their attractive and adjustable properties. In this work, we simulate adsorption analysis using lattice-based mean field theory, both in individual pores and within three-dimensional porous materials generated from a kinetic Monte Carlo cluster aggregation model. We investigate the impacts of varying pore size and geometry on the adsorptive behavior, with results agreeing with those previously postulated in the literature. The adsorption analysis is carried out for porous materials simulated with varying catalyst concentrations and solids contents, allowing their structural properties to be assessed from resulting isotherms and the adsorption and desorption processes visualized using density color maps. Isotherm analysis indicated that both low catalyst concentrations and low solids contents resulted in structures with open transport pores that were larger in width, while high catalyst concentrations and solids contents resulted in structures with bottleneck pores that were narrower. We present results from both the simulated isotherms and pore size analysis distributions, in addition to results from RF gels synthesized in the lab and analyzed experimentally, with significant similarities observed between the two. Not only do the results of this comparison validate the kinetic Monte Carlo model's ability to successfully capture the formation of RF gels under varying synthesis parameters, but they also show significant promise for the tailoring of material properties in an efficient and computationally inexpensive manner-something which would be pivotal in realizing their full application potential, and could be applied to other porous materials whose formation mechanism operates under similar principles.

Dataset Information

Modelling Organic Gel Growth in Three Dimensions: Textural and Fractal Properties of Resorcinol-Formaldehyde Gels.

Publications

Modelling Organic Gel Growth in Three Dimensions: Textural and Fractal Properties of Resorcinol-Formaldehyde Gels.

Similar Datasets

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