Advancing computational analysis of porous materials – modelling three-dimensional gas adsorption in organic gels

Martin, Elisha and Prostredny, Martin and Fletcher, Ashleigh and Mulheran, Paul (2021) Advancing computational analysis of porous materials – modelling three-dimensional gas adsorption in organic gels. Journal of Physical Chemistry B, 125 (7). pp. 1960-1969. ISSN 1520-6106

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    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.

    ORCID iDs

    Martin, Elisha, Prostredny, Martin ORCID logoORCID:, Fletcher, Ashleigh ORCID logoORCID: and Mulheran, Paul ORCID logoORCID:;