Experimentally Verified Alcohol Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis

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 CO2 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.通过文献元分析（meta-analysis）系统收集重复实验数据，是评估物性数据可重复性的有力手段。本研究中，我们采用元分析方法，基于超过500条醇类吸附等温线（adsorption isotherm）测量数据，探究多孔材料中醇类的吸附平衡行为。针对包含甲醇、乙醇、1-丙醇或2-甲基-1-丙醇吸附的11个体系，我们基于实验重复测量数据剔除异常值后，得到了共识吸附等温线；同时针对另外50个使用上述吸附质以及1-丁醇或2-苯基-1-乙醇的体系，评估了其实验可重复性。分析结果显示，已报道的醇类吸附等温线中约有20%为异常值，这一观测结果与此前针对二氧化碳（CO2）吸附实验的分析结论一致。我们将一系列使用金属有机框架（metal–organic framework）吸附剂的重复实验，与基于通用力场的分子模拟预测结果进行对比，以探究此类模拟对上述材料中醇类吸附行为的预测能力。