Advancing Computational Analysis of Porous Materials-Modeling Three-Dimensional Gas Adsorption in Organic Gels.

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