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.
Rifeng ZHOU Jihong SHI Quanzhen LIU Shanjun MOU Chunming JIANG Liang GONG
. Molecular simulation on adsorption of methane and toluene by activated carbon[J]. The Chinese Journal of Process Engineering, 2018
, 18(S1)
: 97
-102
.
DOI: 10.12034/j.issn.1009-606X.20180074
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