Experimentally Verified Alcohol Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis
Lukas W. Bingel, Andrew Chen, Mayank Agrawal, David S. Sholl
Abstract
Systematic collection of replicate experimental data via literature meta-analysis is a powerful approach for assessing the reproducibility of physical properties data. In this paper, we use meta-analysis to examine the adsorption equilibrium of alcohols in porous materials using a collection of more than 500 alcohol isotherm measurements. We report consensus isotherms (after rejecting outliers) using experimentally measured replicates for 11 systems with methanol, ethanol, 1-propanol, or 2-methylpropan-1-ol adsorption as well as assess experimental reproducibility for another 50 systems with these adsorbates, 1- butanol or 2-phenylethan-1-ol. Our analysis indicates that ~20% of reported adsorption isotherms for alcohols are outliers, an observation that is similar to earlier analyses of CO<sub>2</sub> adsorption experiments. We compare a variety of replicate experiments using metal–organic framework adsorbents with predictions from molecular simulations using generic force fields in order to examine the ability of these simulations to predict alcohol adsorption in these materials.