文献类型：期刊文献

英文题名：Molecular Simulation on Competitive Adsorption of Ethanol, Acetaldehyde and Acetic Acid on Zeolites in Humid Conditions

作者：Liu, Yingshu[1]; Liu, Tingyu[1]; Liu, Jiaxin[2]; Zhang, Chuanzhao[3]; Yang, Xiong[1]; Yang, Ralph T.[4]; Li, Ziyi[1]

第一作者：Liu, Yingshu

机构：[1] School of Energy and Environmental Engineering, University of Science and Technology Beijing, Beijing, 100083, China; [2] China Nuclear Power Engineering Co., Ltd., Beijing, 100142, China; [3] College of Biochemical Engineering, Beijing Union University, Beijing, 100023, China; [4] Department of Chemical Engineering, University of Michigan, Ann Arbor, MI, 48109-2136, United States

第一机构：School of Energy and Environmental Engineering, University of Science and Technology Beijing, Beijing, 100083, China

年份：2024

外文期刊名：SSRN

收录：EI(收录号：20240231560)

语种：英文

外文关键词：Acetaldehyde - Acetic acid - Adsorption - Competition - Ethanol - Molecular structure - pH - Silica

摘要：Adsorption is a key technique for purifying volatile organic gases (VOCs) from indoor air. Due to the complexity of multi-component VOCs and humid environment, the competitive adsorption of VOCs and the influence of water vapor remains unclear, which limits adsorbent selection and performance prediction. In this work, adsorption characteristics of typical indoor VOCs, ethanol, acetaldehyde and acetic acid, on BETA-25 and ZSM5-300 zeolites under varying humidity were studied through molecular simulation. The simulation based on charge-corrected molecular structures and force field was validated by comparisons with experimental results at varying humidity. The unary, binary and ternary adsorption isotherms of three VOCs were obtained. At both dry and wet conditions, the VOCs with higher polarity shows greater adsorption capacity: acetic acid > ethanol > acetaldehyde. For binary equilibria, acetic acid keeps its strongest adsorption competitiveness similarly over ethanol and acetaldehyde, the two VOCs with weaker polarity showing closer competitiveness which are more significant on the high-silica zeolites. The adsorbate density distribution in ternary equilibrium demonstrates the more significant competitive adsorption of H2O over ethanol and less significantly over acetaldehyde and acetic acid. Under humid conditions, higher-silica ZSM5-300 with strong hydrophobicity performs better on ethanol and acetaldehyde, and lower-silica BETA-25 performs better on strongly polar acetic acid. These findings can provide methodological reference and data basis for real purification applications for VOCs control. ? 2024, The Authors. All rights reserved.