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.
基金
part of the project supported by the Shanxi Coal-bed Methane Joint Research Fund(No.2015012004)。
