Liu Shanshan, Yang Xiaoning
Key Laboratory of Material-Orientated Chemical Engineering of Jiangsu Province, College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing 210009, People's Republic of China.
J Chem Phys. 2006 Jun 28;124(24):244705. doi: 10.1063/1.2206594.
Adsorption of supercritical carbon dioxide on two kinds of zeolites with identical chemical composition but different pore structure (NaA and NaX) was studied using the Gibbs ensemble Monte Carlo simulation. The model frameworks for the two zeolites with SiAl ratio being unity have been chosen as the solid structures in the simulation. The adsorption behaviors of supercritical CO2 on the NaA and NaX zeolites, based on the adsorption isotherms and isosteric heats of adsorption, were discussed in detail and were compared with the available experimental results. A good agreement between the simulated and experimental results is obtained for both the adsorbed amount and the bulk phase density. The intermediate configurational snapshots and the radial distribution functions between zeolite and adsorbed CO2 molecules were collected in order to investigate the preferable adsorption locations and the confined structure behavior of CO2. The structure behaviors of the adsorbed CO2 molecules show various performances, as compared with the bulk phase, due to the confined effect in the zeolite pores.
采用吉布斯系综蒙特卡罗模拟方法研究了超临界二氧化碳在两种化学组成相同但孔结构不同的沸石（NaA和NaX）上的吸附情况。模拟中选择硅铝比为1的两种沸石的模型骨架作为固体结构。基于吸附等温线和等量吸附热，详细讨论了超临界CO₂在NaA和NaX沸石上的吸附行为，并与现有的实验结果进行了比较。在吸附量和体相密度方面，模拟结果与实验结果均取得了良好的一致性。收集了沸石与吸附的CO₂分子之间的中间构型快照和径向分布函数，以研究CO₂的优选吸附位置和受限结构行为。由于沸石孔中的受限效应，与体相相比，吸附的CO₂分子的结构行为表现出各种特性。
