Study on Microscopic Mechanism of Activated Carbon Adsorption of Benzene by Molecular Simulation Technology

被引：6
|
作者：
Li, Shi [1 ]
Yu, Lan [1 ]
Song, Kunli [1 ]
Zhao, Dongfeng [1 ]
机构：
[1] China Univ Petr East China, Coll Chem Engn, Qingdao 266580, Peoples R China
来源：
CHEMISTRY LETTERS | 2020年 / 49卷 / 12期
关键词：
Activated carbon; Molecular simulation; Adsorption mechanisms; DISCRIMINATION;
D O I：
10.1246/cl.200510
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
In this paper, activated carbon models with different pore size distribution (PSD) and oxidation degree were constructed, and the adsorption processes of benzene on models under 303.15 K were analyzed by molecular simulation technology. The adsorption mechanisms including adsorption isotherms, energy changes, PSD changes after benzene adsorption, radial distribution functions (RDFs), and diffusion coefficients were discussed in detail. This can provide guidance for micro-control of activated carbon structure and more reasonable selection in practical applications.
引用
收藏
页码：1452 / 1455
页数：4
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