Effect of pore size on CH4/N2 separation using activated carbon

doi:10.1016/j.cjche.2019.12.018

Abstract

Abstract: In this paper, a model of activated carbon was established by molecular simulation and the separation performance of N₂ and CH₄ on activated carbon was studied. In order to evaluate the adsorption selectivity and diffusion selectivity of N₂ and CH₄, Grand Canonical Monte Carlo and molecular dynamic methods were used to obtain equilibrium adsorption isotherms and mean square displacements of N₂ and CH₄ on activated carbon with different pore sizes. Research results showed that the difference in adsorption isosteric heat of N₂ and CH₄ at the pore size of 0.46 nm is the largest, which is 5.759 and 7.03 kcal·mol^-1 (1 cal=4.184 J), respectively. Activated carbon with pore size of 0.46 nm has the best N₂ and CH₄ adsorption selectivity, while its diffusion selectivity is not obvious.

Key words: Activated carbon, Coalbed methane, GCMC, MD, Molecular simulation

摘要： In this paper, a model of activated carbon was established by molecular simulation and the separation performance of N₂ and CH₄ on activated carbon was studied. In order to evaluate the adsorption selectivity and diffusion selectivity of N₂ and CH₄, Grand Canonical Monte Carlo and molecular dynamic methods were used to obtain equilibrium adsorption isotherms and mean square displacements of N₂ and CH₄ on activated carbon with different pore sizes. Research results showed that the difference in adsorption isosteric heat of N₂ and CH₄ at the pore size of 0.46 nm is the largest, which is 5.759 and 7.03 kcal·mol^-1 (1 cal=4.184 J), respectively. Activated carbon with pore size of 0.46 nm has the best N₂ and CH₄ adsorption selectivity, while its diffusion selectivity is not obvious.

关键词: Activated carbon, Coalbed methane, GCMC, MD, Molecular simulation

Gaofei Chen, Yaxiong An, Yuanhui Shen, Yayan Wang, Zhongli Tang, Bo Lu, Donghui Zhang. Effect of pore size on CH₄/N₂ separation using activated carbon[J]. Chinese Journal of Chemical Engineering, 2020, 28(4): 1062-1068.

Gaofei Chen, Yaxiong An, Yuanhui Shen, Yayan Wang, Zhongli Tang, Bo Lu, Donghui Zhang. Effect of pore size on CH₄/N₂ separation using activated carbon[J]. 中国化学工程学报, 2020, 28(4): 1062-1068.

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Effect of pore size on CH₄/N₂ separation using activated carbon

Effect of pore size on CH₄/N₂ separation using activated carbon

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