NaX分子筛吸附分离CO2/CH4的巨正则蒙特卡洛模拟

Grand Canonical Monte Carlo Simulation of Adsorption and Separation Performances of CO2/CH4 by NaX Zeolite

赵静 刘添翼 李强 张晓欣 秦玉才 宋丽娟

Jing Zhao Tianyi Liu Qiang Li Xiaoxin Zhang Yucai Qin Lijuan Song

辽宁石油化工大学 石油化工学院，辽宁 抚顺 113001

School of Petrochemical Engineering，Liaoning Petrochemical University，Fushun Liaoning 113001，China

采用巨正则蒙特卡洛模拟与理想吸附溶液理论相结合的方法，研究了CO2、CH4分子在NaX分子筛上的吸附性能。通过对比实验数据在不同吸附理论模型下的拟合结果并计算相应的吸附热，描述了CO2、CH4气体的吸附分离过程。结果表明，CH4分子的吸附强度比CO2分子弱，更贴近理想吸附；CO2分子的吸附选择性随其在空气中的体积分数升高而降低，在低压条件下随温度的升高而降低。因此，低温低压更有利于CO2分子的分离。

In this paper, the method of combining Grand Canonical Monte Carlo simulation and Ideal Adsorption Solution Theory was used to study the adsorption performance of CO2 and CH4 on NaX zeolite. By comparing the fitting results of simulation data under different adsorption theoretical models and calculating the adsorption heat, a description of the adsorption and separation process of CO2 and CH4 gas was obtained. The results show that the adsorption strength of CH4 molecules is weaker than that of CO2 molecules, and its adsorption is closer to the ideal adsorption. The adsorption selectivity of CO2 molecules is decreases with the increase of its content in the air, and decreases with the increase of temperature under low pressure conditions. Therefore, low temperature and low pressure are more conducive to the separation of CO2 molecules.

国家自然科学基金项目(21902068);辽宁省大学生创新创业训练计划项目(2020101480031)

10.12422/j.issn.1672-6952.2023.02.003