活性炭吸附甲烷和甲苯的分子模拟研究

doi:10.12034/j.issn.1009-606X.20180074

过程工程学报 ›› 2018, Vol. 18 ›› Issue (S1): 97-102.DOI: 10.12034/j.issn.1009-606X.20180074

活性炭吸附甲烷和甲苯的分子模拟研究

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 zhourf2015@163.com

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

关键词: 活性炭, 蒙特卡罗方法, VOCs气体, 吸附

Abstract: The porous carbon material constructed with graphite slice was used as the structure model of activated carbon. Grand Canonical Monte Carlo (GCMC) and molecular dynamics (MD) methods were used to study the adsorption and diffusion characteristics of methane and toluene in activated carbon at the molecular level. The results showed that the small element size of graphite sheet had certain influence on the adsorption of methane and toluene on porous carbon materials, and the porous carbon material composed of 37 carbon rings was the best adsorption structure. The diffusion rate of methane in the activated carbon material was faster, and the diffusion rate of toluene in the activated carbon was slower. With the increase of carbon atoms in the carbon ring, the self-diffusion coefficient of the gas in porous carbon increased gradually. The group made the optimal density shift to the high density after surface modification. The adsorption capacity was list as the order of hydroxyl>amino>carboxyl>none modified. The introduction of groups to improve the material pore structure helped to increase the adsorption capacity. The adsorption and diffusion characteristics of activated carbon to methane and toluene gases were studied, and the microcosmic mechanism of adsorption and diffusion of activated carbon was analyzed, providing ideas and guidance for the selection and development of excellent adsorption materials.

Key words: Activated carbon, Monte Carlo method, VOCs gas, Adsorption

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.

参考文献

[1]Tseng T.K.,Chu H. The kinetics of catalytic incineration of styrene over a MnOFe2O3 catalyst[J].Science of the total environment, 2001, 275(1):83-93
[2]Atkinson, R.Atmospheric chemistry of VOCs and NOx[J][J].Atmospheric environment, 2000, 34(12-14):2063-2101
[3]Watson J.G.,Chow JC.,Fujita E M. Review of volatile organic compound source apportionment by chemical mass balance[J].Atmospheric Environment, 2001, 35(9):1567-1584
[4]Edwards R.D.,Jurvelin J,Koistinen K,et alVOC source identification from personal and residential indoor,outdoor and workplace microenvironment samples in EXPOLIS-Helsinki,Finland[J].Atmospheric Environment, 2001, 35(28):4829-4841
[5]Zhou, J, Hao, S., Gao, L., Zhang, Y..Study on adsorption performance of coal based activated carbon to radioactive iodine and stable iodine[J][J].Annals of Nuclear Energy, 2014, 72(1):237-241
[6]Bansal, R.C, Goyal, M. Activated carbon adsorption[M]. CRC press, 2005.
[7]Yang Q, Zhong C.Molecular simulation of carbon dioxidemethanehydrogen mixture adsorption in metal? organic frameworks[J].The Journal of Physical Chemistry B, 2006, 110(36):17776-17783
[8]Huang L.Zhang L,Shao Q.,et al. Simulations of binary mixture adsorption of carbon dioxide and methane in carbon nanotubes: temperature,pressure,and pore size effects[J].The Journal of Physical Chemistry C, 2007, 111(32):11912-11920
[9]Lu L, Wang S., Müller E. A., et al..Adsorption and separation of CO2/CH4 mixtures using nanoporous adsorbents by molecular simulation[J] [J].Fluid Phase Equilibria, 2014, 362(1):227-234
[10]Lu X.Jin D,Wei S.,et al. Competitive adsorption of a binary CO2–CH4 mixture in nanoporous carbons: effects of edge-functionalization[J].Nanoscale, 2015, 7(3):1002-1012
[11]Albesa A.G.,Rafti M,Vicente J. L.,et al. Adsorption of CO2CH4 mixtures in a molecular model of activated carbon through Monte Carlo simulations[J].Adsorption Science & Technology, 2012, 30(8-9):669-689
[12]KANEKO Y, OHBU T. K., UEKAWA N., et al..Evaluation of low concentrated hydrophilic sites on microporous carbon surfaces with an X-ray photoelectron spectroscopy ratio method[J]., , [J].Langmuir, 1995, 11(1):708-710
[13]SALAME II., BANDOSZ T. J..Experimental study of water adsorption on activated carbons[J]. , [J].Langmuir, 1999, 1(15):587-59
[14]Chiang Y C, Chiang P C, Huang C P.Effects of pore structure and temperature on VOC adsorption on activated carbon[J].Carbon, 2001, 39(4):523-534
[15]Chen Y S, Liu H S.Absorption of VOCs in a rotating packed bed[J].Industrial & engineering chemistry research, 2002, 41(6):1583-1588

活性炭吸附甲烷和甲苯的分子模拟研究

Molecular simulation on adsorption of methane and toluene by activated carbon

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