Effect analysis of initial water content and temperature on the adsorption of VOCs by activated carbon based on molecular simulation

Zheng, Yongyin; Huang, Weiqiu; Li, Xufei; Wang, Xinya; Zhang, Zhen; Wu, Chunyan; Fu, Lipei

doi:10.1080/00268976.2022.2137066

Molecular Physics

2022

DOI: 10.1080/00268976.2022.2137066

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Effect analysis of initial water content and temperature on the adsorption of VOCs by activated carbon based on molecular simulation

Yongyin Zheng

Weiqiu Huang

Xufei Li

et al.

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Cited by 2 publications

References 40 publications

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Effect analysis of temperature and initial water content on the adsorption and separation of VOCs by ZIF‐8 based on molecular simulation

Li,

Zheng,

Huang

et al. 2024

J of Applied Polymer Sci

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Volatile organic compounds (VOCs) have seriously polluted the atmospheric environment and caused harmful effects on human beings, so it is imperative to control oil vapor emissions. Metal organic framework materials, as one of the porous materials, have a good application prospect in the field of gas adsorption separation. In this paper, the effects of temperature and initial water content (IWC) on the adsorption properties of methane (CH4), ethane (C2H6), ethylene (C2H4), propane (C3H8), and propylene (C3H6) by ZIF‐8 were studied by combining the large gauge Monte Carlo (GCMC) and ideal adsorption solution theory. The results show that the higher the temperature is, the lower the adsorption capacity is, the higher the threshold pressure is, and the single molecule interaction energy changes little with temperature. But pore volume is still the main influencing factor. The IWC also reduces the saturated adsorption capacity. Preloaded water molecules can enhance the electrostatic interaction at low pressure, thus affecting the adsorption heat and interaction energy of single molecules. Overall, these findings provide valuable mechanistic insights into the effects of temperature and IWC on the adsorption properties of ZIF‐8 for VOCs.

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Effect analysis of temperature and initial water content on the adsorption and separation of VOCs by ZIF‐8 based on molecular simulation

Li,

Zheng,

Huang

et al. 2024

J of Applied Polymer Sci

Self Cite

View full text Add to dashboard Cite

show abstract

Adsorption and dynamics in cylindrical pore: Molecular dynamics and classical density functional theory study

Zhou,

Pan

2025

Chemical Physics

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Effect analysis of initial water content and temperature on the adsorption of VOCs by activated carbon based on molecular simulation

Cited by 2 publications

References 40 publications

Effect analysis of temperature and initial water content on the adsorption and separation of VOCs by ZIF‐8 based on molecular simulation

Effect analysis of temperature and initial water content on the adsorption and separation of VOCs by ZIF‐8 based on molecular simulation

Adsorption and dynamics in cylindrical pore: Molecular dynamics and classical density functional theory study

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