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

ABSTRACT: 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

SUBMITTER: Martin E 

PROVIDER: S-EPMC8023708 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature