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论文类型：会议论文

发表时间：2016-01-01

收录刊物：CPCI-S

页面范围：157-162

关键字：Porous materials; Langmuir adsorption isotherm; Adsorption separation

摘要：Adsorption properties of pure and mixed N-2 and HCl are simulated in MCM-41 based on Grand Canonical Monte Carlo (GCMC). The model of MCM-41 is constructed by digging cylindrical pores in the amorphous silica. Simulated adsorption isotherms are found for type I and fitted to the Langmuir adsorption isotherm. The results showed that HCl uptake was greater than N-2 when considering pure gas adsorption, the maximum amount of HCl and N-2 were 3.38mmol/g and 4.03mmol/g respectively. In the mixed gas of HCl and N-2, HCl was more adsorbed than N-2. There was competitive adsorption between the two molecules in adsorption of mixed gas, the polar molecule HCl was preferentially adsorbed. The separation coefficient decreased with the increase of pressure and generally between 3.0 similar to 5.5.