Molecular Simulation Study on Effects of Char Pore Characteristics on VOC Adsorption Behaviors

被引：0
|
作者：
Zhang J. [1 ]
Wang C. [1 ]
Hu G. [1 ,2 ]
Zhao P. [1 ]
Che D. [1 ]
机构：
[1] State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, Xi'an
[2] School of Energy Engineering, Yulin University, Shaanxi, Yulin
来源：
Hsi-An Chiao Tung Ta Hsueh/Journal of Xi'an Jiaotong University | 2023年 / 57卷 / 07期
关键词：
adsorption; char; molecular model; pore structure; volatile organic compounds;
D O I：
10.7652/xjtuxb202307017
中图分类号：
学科分类号：
摘要：
For the purpose of mitigating the harm of volatile organic compounds (VOCs) to ecological environment and human health, this paper carried out molecular simulation on the process of char absorbing VOCs to study the effect of coal char's microstructurcs, especially the pore structures, on VOC adsorption. In this paper, char molecular models with different pore characteristics were constructed based on char molecular modeling and molecular dynamics simulation. Monte Carlo method was used to simulate the VOC adsorption characteristics and reaction processes in char models of two different pore structures. The low porosity model of coal char constructed in this paper contains only micropores, while the high porosity model is coupled with meso-porous structure besides the micropores. The simulation results show that micropores are the main factor affecting the adsorption stability and adsorption capacity. The addition of mesoporous structure does not significantly increase the adsorption capacity, but possibly slightly downgrades the adsorption performance under certain circumstances. The main factors affecting the adsorption of different adsorbents arc molecular weight and polarity. A larger molecular weight and a smaller polarity will result in a better adsorption. The study of this paper can provide a reference for guiding the reconstruction and optimization of char microstructure, and improving the VOC adsorption performance. © 2023 Xi'an Jiaotong University. All rights reserved.
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页码：179 / 190
页数：11
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