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

• 作 者: Gaofei Chen Yaxiong An Yuanhui Shen Yayan Wang Zhongli Tang Bo Lu Donghui Zhang
• 机 构: Key Laboratory of Cryogenics, Technical Institute of Physics and Chemistry, Chinese Academy of Scien
• 出 处: 中国化学工程学报（英文版）
• 发表日期: 2020年4期
• 关键词: Activated carbon Coalbed methane GCMC MD Molecular simulation

In this paper, a model of activated carbon was established by molecular simulation and the separation perfor-mance of N2 and CH4 on activated carbon was studied. In order to evaluate the adsorption selectivity and diffu-sion 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 differ-ent 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.