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IAST and GCMC predictions and experimental measurements of gas mixture adsorption on three metal–organic frameworks
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IAST and GCMC predictions and experimental measurements of gas mixture adsorption on three metal–organic frameworks
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Journal Article
IAST and GCMC predictions and experimental measurements of gas mixture adsorption on three metal–organic frameworks
2024
Overview
A critical barrier to transforming separation technology from energy-intensive thermal methods to more efficient material-based adsorption methods is the limited availability of coadsorption data under mixture conditions. While experimentation under realistic conditions seems superior, the difficulty of conducting these experiments is a prevalent limitation to mainstream adoption. Ideal Adsorbed Solution Theory (IAST) and Grand Canonical Monte Carlo (GCMC) simulations offer predictive alternatives to experimental mixture adsorption; however, both have limitations in accuracy and efficiency. Here, we present a systematic study of coadsorption of binary mixtures of carbon dioxide, ethane, and n-butane as examples covering a variety of polarizability and size. Mixture adsorption is investigated in three adsorbents with different motifs: UiO-66 as a baseline material, UiO-66-NH
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as an example with pendant functional amine groups, and HKUST-1 as an example with open metal sites (OMS). Results show near-quantitative matches of fractional loadings between IAST, GCMC, and experiments for n-butane-containing mixtures in UiO-66 and UiO-66-NH
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with significant deviations for other systems. The observed differences can be attributed to insufficient interaction modeling in GCMC, synergetic effects in the adsorbed phase, or diffusion and flow effects under mixture conditions in a fixed bed separation, highlighting where IAST and GCMC are not adequate replacements for experimental measurements.
Publisher
Springer US,Springer Nature B.V
Subject
