【摘要】 采用分子模拟与吸附理论研究了天然气成分在有序介孔碳材料CMK-3上的吸附和分离.巨正则系综蒙特卡罗(GCMC)模拟表明,CH4和CO2气体的较优存储条件分别为208K、4MPa和298K、6MPa,其最大超额吸附量分别为10.07和14.85mmo·lg-1.基于双位Langmuir-Freundlich(DSLF)模型,使用理想吸附溶液理论(IAST)预测了不同二元混合物在CMK-3中的分离行为,发现吸附选择性SCO2/CH4与SCH4/N2比较接近,在298K和4MPa下约等于3,而N2-CO2体系中的CO2吸附选择性较高,可达到7.5,说明CMK-3是一种适合吸附和分离天然气组分的碳材料.更多还原

【Abstract】 The adsorption and separation of natural gas in the ordered mesoporous carbon material CMK-3 was investigated by molecular simulation and adsorption theory.Grand canonical ensemble Monte Carlo(GCMC) simulations show that a maximum excess uptake of 10.07 and 14.85 mmol·g-1 is obtained at the optimum temperature and pressure of 208 K,4 MPa for CH4 and 298 K,6 MPa for CO2 adsorption,respectively.Based on the dual-site Langmuir-Freundlich(DSLF) model,ideal adsorption solution theory(IAST) was used to predict the adsorption and separation of binary mixtures.The adsorption selectivity of [SCO2/CH4] is approximately the same as that of [SCH4/N2],with a value of about 3 at 298 K and 4 MPa while the highest CO2 selectivity of 7.5 was found in the N2-CO2 system under the same conditions.This indicates that the CMK-3 material is a promising candidate for natural gas separation.更多还原