活性炭吸附甲烷和甲苯的分子模拟研究

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周日峰^1*，石基弘²，刘全祯¹，牟善军¹，姜春明¹，巩亮²

1. 中国石化青岛安全工程研究院化学品安全控制国家重点实验室，山东青岛 266000 2. 中国石油大学(华东)储运与建筑工程学院，山东青岛 266580

收稿日期:2018-03-19修回日期:2018-09-07出版日期:2018-11-22发布日期:2018-11-19
通讯作者:周日峰

Molecular simulation on adsorption of methane and toluene by activated carbon

Rifeng ZHOU^1*, Jihong SHI², Quanzhen LIU¹, Shanjun MOU¹, Chunming JIANG¹, Liang GONG²

1. State Key Laboratory of Safety and Control for Chemicals, SINOPEC Research Institute of Safety Engineering, Qingdao, Shandong 266000, China 2. College of Pipeline and Civil Engineering, China University of Petroleum (East China), Qingdao, Shandong 266580, China

Received:2018-03-19Revised:2018-09-07Online:2018-11-22Published:2018-11-19

摘要/Abstract

摘要： 以石墨片微元构建的多孔碳材料作为活性炭的结构模型，采用巨正则蒙特卡罗方法(GCMC)和分子动力学方法(MD)，从分子层面研究甲烷和甲苯在活性炭中的吸附和扩散特性. 结果表明，石墨片微元大小对多孔碳材料吸附甲烷和甲苯有一定影响，37个碳环构成的多孔碳材料是最佳的吸附结构；甲烷气体在活性炭材料中扩散较快，甲苯在活性炭中扩散较慢，随碳环碳原子数增加，气体在多孔碳材料中的自扩散系数逐渐增大；引入基团会使最优密度向高密度方向偏移，用不同基团表面改性的吸附量顺序为羟基>氨基>羧基>未改性，基团引入会改善材料的孔结构，有利于吸附量的增加.

引用本文

周日峰石基弘刘全祯牟善军姜春明巩亮. 活性炭吸附甲烷和甲苯的分子模拟研究[J]. 过程工程学报, 2018, 18(S1): 97-102.
Rifeng ZHOU Jihong SHI Quanzhen LIU Shanjun MOU Chunming JIANG Liang GONG. Molecular simulation on adsorption of methane and toluene by activated carbon[J]. Chin. J. Process Eng., 2018, 18(S1): 97-102.

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