Jiangsu Provincial Key Laboratory of Oil and Gas Storage and Transportation Technology, Changzhou University, Changzhou, 213164, Jiangsu, China.
Engineering Technology Research Center for Oil Vapor Recovery, Changzhou University, Changzhou, 213164, Jiangsu, China.
Environ Sci Pollut Res Int. 2021 Nov;28(42):59908-59924. doi: 10.1007/s11356-021-14355-x. Epub 2021 Jun 20.
To effectively investigate the influence of activated carbon on the adsorption of volatile organic compounds (VOCs), physical and chemical factors of activated carbon including pore wall thickness, pore size, and functional groups were studied using grand canonical Monte Carlo (GCMC) simulation. In addition, benzene and acetone were taken as two representative components of VOCs. Simulation results was presented by the changes in characteristics of benzene and acetone. The results show that at the saturated vapor pressure (P), the adsorption density hardly varies with the mentioned factors of activated carbon. Differently, the saturated adsorption capacity increases considerably with the rise of pore size or the reduction of pore wall thickness, and the rise of pore size also leads to a dramatic increase in adsorption layer and a subsequent fall in ordering. However, when the pressure is less than 0.001P, the monomolecular interaction energy and the isosteric heat are strengthened greatly with the addition of carboxyl and amino groups, while the threshold pressure shows an opposite change to the monomolecular interaction energy. In the meantime, the decrease of pore size or the increase of pore wall thickness will result in the same results. Findings in this paper can provide valuable insights into the microscopic mechanisms of the adsorption between activated carbon and VOCs.
为了有效研究活性炭对挥发性有机化合物（VOCs）吸附的影响，利用巨正则蒙特卡罗（GCMC）模拟研究了活性炭的物理化学因素，包括孔壁厚度、孔径和官能团。此外，还选取了苯和丙酮作为两种代表性的 VOC 成分。通过苯和丙酮特性的变化来呈现模拟结果。结果表明，在饱和蒸气压（P）下，吸附密度几乎不受活性炭上述因素的影响。不同的是，随着孔径的增大或孔壁厚度的减小，饱和吸附容量显著增加，并且孔径的增大也导致吸附层急剧增加和有序性下降。然而，当压力小于 0.001P 时，随着羧基和氨基的加入，单分子相互作用能和等焓显著增强，而阈压与单分子相互作用能呈相反变化。同时，孔径的减小或孔壁厚度的增加会产生相同的结果。本文的研究结果可以为活性炭与 VOCs 之间吸附的微观机制提供有价值的见解。
