化工进展 ›› 2019, Vol. 38 ›› Issue (11): 5136-5141.DOI: 10.16085/j.issn.1000-6613.2019-0290

• 资源与环境化工 • 上一篇    下一篇

不同孔径活性炭吸附挥发性有机物的分子模拟

安亚雄(),付强,刘冰,汪亚燕,江南,邢瑞,张东辉(),唐忠利   

  1. 天津大学化工学院,化学工程研究所,化学工程联合国家重点实验室,天津 300350
  • 收稿日期:2019-02-28 出版日期:2019-11-05 发布日期:2019-11-05
  • 通讯作者: 张东辉
  • 作者简介:安亚雄(1994—),男,硕士研究生,研究方向为吸附工程。E-mail:anyaxion@tju.edu.cn

Molecular simulation of adsorption of volatile organic compounds by activated carbon with different pore sizes

Yaxiong AN(),Qiang FU,Bing LIU,Yayan WANG,Nan JIANG,Rui XING,Donghui ZHANG(),Zhongli TANG   

  1. State Key Laboratory of Chemical Engineering, Chemical Engineering Research Center, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300350, China
  • Received:2019-02-28 Online:2019-11-05 Published:2019-11-05
  • Contact: Donghui ZHANG

摘要:

借助Materials Studio软件建立了0.902nm、1.997nm、3.000nm、4.000nm孔径的活性炭狭缝孔模型,采用巨正则蒙特卡洛模拟(Grand Canonical Monte Carlo)的模拟方法计算了其对挥发性有机物(VOCs,如异己烷、苯、甲苯、丙酮和甲醇)的吸附数据,考察了活性炭孔径的变化对VOCs吸附性能的影响,并对实际应用进行指导。模拟结果显示:活性炭对VOCs的吸附受孔径和吸附能的共同影响,在293.15K、各物质饱和蒸气压p0下,随着孔径的增大,吸附质吸附剂之间的亲和力呈下降趋势。活性炭孔径由0.902nm增加到4.000nm对异己烷、苯、甲苯的饱和吸附量逐渐增大,而4.000nm孔径活性炭对丙酮饱和吸附量小于3.000nm孔径活性炭,3.000nm、4.000nm孔径活性炭对甲醇饱和吸附量小于1.997nm孔径活性炭。在工业废气VOCs吸附回收中选择0.902~1.997nm孔径活性炭能够达到最佳效果。

关键词: 分子模拟, 活性炭, 吸附, 挥发性有机物

Abstract:

The activated carbon slit pore model of 0.902nm, 1.997nm, 3.000nm and 4.000nm pore size was established by the Materials Studio software. The adsorption data of volatile organic compounds (VOCs: isohexane, benzene, toluene, acetone, and methanol) was simulated by the method of Grand Canonical Monte Carlo (GCMC) simulation. The effect of changes on the adsorption performance of VOCs guides practical applications. The simulation results showed that the adsorption of VOCs by activated carbon is affected by the pore size and adsorption energy. Under the saturated vapor pressure p0 of 293.15K, the affinity between the adsorbents decreases with the increase of the pore size. The pore size of activated carbon increased from 0.902nm to 4.000nm, and the saturated adsorption capacity of isohexane, benzene and toluene increased gradually, while the adsorption capacity of 4.000nm pore size activated carbon to acetone was less than 3.000nm, and the adsorption capacity of 3.000nm and 4.000nm pore size activated carbon to methanol was less than the 1.997nm. In the industrial waste gas VOCs adsorption recovery, the choice of 0.902—1.997nm pore size activated carbon can achieve the best results.

Key words: molecular simulation, activated carbon, adsorption, volatile organic compounds

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