使用分于动力学熔融-淬火法(QMD)建立微孔无定形碳原子结构模型,采用巨正则蒙特卡洛法(GCMC)研究CO_2、N_2在模型中的吸附行为。通过与热解聚糠醇制备的微孔无定形碳样品比较,所建模型在径向分布函数、孔径分布函数、吸附等温线等方面有很高的符合度。CO_2、N_2吸附计算表明:所建立的微孔无定形碳模型,对CO_2、N_2混合组分吸附具有很高的选择性,CO_2/N_2吸附比随着温度和压力的增加逐渐降低. Using the method of kinematic melting-quenching (QMD) to establish the porous carbon amorphous structure, the GCM was used to study the adsorption behavior of CO_2 and N_2 in the model. Compared with microporous amorphous carbon samples prepared by pyrolysis of poly (furfuryl alcohol), the model has a high degree of coincidence in terms of radial distribution function, pore size distribution function and adsorption isotherm. The CO_2 and N_2 adsorption calculations show that the established microporous amorphous carbon model has a high selectivity for the CO_2 and N_2 mixed components. The CO_2 / N_2 adsorption ratio decreases with the increase of temperature and pressure.