Experimentally Verified Alcohol Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis,Journal of Chemical & Engineering Data

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Experimentally Verified Alcohol Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2020-09-13 , DOI: 10.1021/acs.jced.0c00598
Lukas W. Bingel ₁ , Andrew Chen ₁ , Mayank Agrawal ₁ , David S. Sholl ₁

Affiliation

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.

中文翻译：

从文献荟萃分析中验证纳米多孔材料中酒精吸附等温线

通过文献荟萃分析系统地收集重复的实验数据是一种评估物理性质数据可重复性的有效方法。在本文中，我们使用荟萃分析，通过收集500多个酒精等温线测量结果来研究多孔材料中酒精的吸附平衡。我们报告了一致的等温线（剔除异常值后），使用11个系统进行了甲醇，乙醇，1-丙醇或2-甲基丙烷-1-醇吸附的实验测量重复，并评估了其他50个使用这些吸附物的系统的实验重现性，丁醇或2-苯基乙-1-醇。我们的分析表明，据报道，约有20％的酒精吸附等温线是异常值，这一观察结果与早期对CO _2的分析相似吸附实验。我们比较了使用金属有机骨架吸附剂进行的各种重复实验，以及使用通用力场进行的分子模拟预测，以检验这些模拟预测这些材料中酒精吸附的能力。

更新日期：2020-10-08

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