Adsorption and sequential thermal release of F₂, Cl₂, and Br₂ molecules by a porous organic cage material (CC3‐R): Molecular dynamics and grand‐canonical Monte Carlo simulations

Abstract

The adsorption–desorption behavior of fluorine, chlorine, and bromine molecules onto a crystalline porous organic cage, namely CC3‐R was calculated at different temperatures using molecular dynamics (MD) and grand‐canonical Monte Carlo (GCMC) simulations. Self‐diffusion coefficients, radial distribution functions (RDF), and adsorption isotherms were calculated for this purpose. The results show that CC3‐R has varied capacities to capture these halogens at ambient and high temperatures, so that the thermal release of fluorine is completed with increasing temperature up to around 70°C and chlorine molecules remain at the CC3‐R surface up to 100°C and all bromine molecules are removed from the CC3‐R surface at 200°C. We found that bromine self‐diffusion was almost independent of temperature between 0 and 100°C in contrast to fluorine and chlorine. Among different diffusion regimes, Knudsen diffusion appears to have an important role in the adsorption of heavy halogens at higher temperatures.

Highly efficient bromine capture and storage using N-containing porous organic cages

“…The high capture performance would be attributed to their large number of N atoms per discrete molecular cage (14.3% of unit cell atomic composition). Additionally, these values are higher when compared to calculated adsorption capacities from the GCMC simulation 25 (Table S9 †). As the molecular simulation snapshots (Fig.…”

Design and assembly of porous organic cages

“…69,118 By employing the grand canonical Monte Carlo (GCMC) technique, one can determine the number of guest molecules absorbed under given temperature and pressure conditions. 119 Such calculations help model sorption isotherms and establish guest selectivity. However, an underestimated factor is the inherent flexibility of these cage molecules.…”

Tandem Efficient Bromine Removal and Silver Recovery by Resorcinol-Formaldehyde Resin Nanoparticles

“…(d) In situ UV–vis absorption spectra. (e) Comparison of Br 2 capture performance with reported studies. − ,− ,− …”

“…Overall, such a pH measurement approach is simple and cost-effective enough and can provide a ballpark estimate for quantifying Br 2 removal. Figure e summarizes the Br 2 removal capacity of the reported advancing materials, − ,− ,− where RF NPs outperform the state-of-the-art materials by ∼2-fold, suggesting its huge capacity advantage and application potential.…”