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：Yang, Xiong[1,6];Liu, Tingyu[1];Liu, Jiaxin[2];Zhang, Chuanzhao[3];Li, Jinjuan[4];Liu, Yingshu[1];Yang, Ralph T.[5];Li, Ziyi[1]

第一作者：Yang, Xiong

通讯作者：Li, ZY[1]

机构：[1]Univ Sci & Technol Beijing, Sch Energy & Environm Engn, Beijing 100083, Peoples R China;[2]China Nucl Power Engn Co Ltd, Beijing 100142, Peoples R China;[3]Beijing Union Univ, Coll Biochem Engn, Beijing 100023, Peoples R China;[4]Guizhou Univ, Coll Resources & Environm Engn, Key Lab Karst Georesources & Environm, Minist Educ, Guiyang 550025, Peoples R China;[5]Univ Michigan, Dept Chem Engn, Ann Arbor, MI 48109 USA;[6]Tibet Univ, Coll Sci, Key Lab Plateau Oxygen & Living Environm Tibet Aut, Lhasa 850000, Peoples R China

第一机构：Univ Sci & Technol Beijing, Sch Energy & Environm Engn, Beijing 100083, Peoples R China

通讯机构：[1]corresponding author), Univ Sci & Technol Beijing, Sch Energy & Environm Engn, Beijing 100083, Peoples R China.

年份：2025

卷号：356

外文期刊名：SEPARATION AND PURIFICATION TECHNOLOGY

收录：;EI(收录号：20243917106897);Scopus(收录号：2-s2.0-85204805144);WOS:【SCI-EXPANDED(收录号:WOS:001324823100001)】；

基金：The authors would like to express the gratitude to the National Natural Science Foundation of China (No. 52370107) , the Beijing Nat-ural Science Foundation (No. L233015) , the Fundamental Research Funds for the Central Universities (No. FRF-IDRYGD21-02) , the Beijing Municipal Education Commission (No. KM202011417007) , and Tibet Autonomous Region Science and Technology Plan project (No. XZ202401YD0004) .

语种：英文

外文关键词：Adsorption purification; Zeolite; Multi-component VOCs; Humid environment; Molecular simulation

摘要：Adsorption is a key technique for purifying volatile organic compounds (VOCs) from indoor air. Due to the complexity of multi-component VOCs and humid environment, the competitive adsorption among VOCs under 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 commercial zeolites (BETA-25 and ZSM5-300) under varying humidity were studied through molecular simulation. The simulation based on charge-corrected molecular structures and force field was validated by experiments. 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. BETA-25 exhibits stronger adsorption on all three gases under dry conditions, while under wet conditions ZSM5-300 shows greater adsorption capacity of ethanol and acetaldehyde with lower polarity as compared to BETA-25. Simulation of adsorption energy and adsorbate density distribution in ternary equilibrium demonstrates the presence of water vapor alters the sorbate-sorbent interaction, particularly for ethanol and acetaldehyde showing stronger adsorption on BETA-25 than on ZSM5-300 at dry conditions but reversely at wet conditions. The lowersilica zeolite favors the adsorption of highly-polar VOC regardless of water, and the higher-silica counterpart with greater hydrophobicity facilitates adsorption of less-polar compounds in competing with water. The findings in this work can provide methodological reference for adsorbent screening and data basis for real VOCs purification applications.