Monte Carlo Simulation of Carbon Dioxide and Methane Adsorption in New Siliceous Zeolites
Adsorption and separation properties of CO2 and CH4 in new siliceous zeolites (IFO, JSR, OKO, SEW) were simulated with Grand Canonical Monte Carlo (GCMC) methods in the paper.Adsorption isotherms for pure components and binary mixtures of CO2 and CH4 on these zeolites were obtained.Moreover, effects of bulk gas composition of the mixture on the selectivity were investigated.The results demonstrate that adsorbed amount of pure components increases with the increase of pressure, and the sequence of adsorption amount of CO2 or CH4 on these zeolites is JSR>SEW>OKO>IFO.The amount adsorbed of CO2 and CH4 adsorption in JSR zeolite is 7.08 mmol/g and 2.27 mmol/g at 1000 kPa, respectively.The adsorption capacity of CO2 is higher than that of CH4 in all zeolites under the same condition, and they are of good adsorption selectivity between CO2 and CH4.The results of adsorption heat indicate that all adsorption processes are physical adsorption, and these zeolites show higher affinity for CO2.Considering the adsorption uptake and selectivity of CO2/CH4, JSR zeolite is a good candidate for the separation of C02/CH4 at low pressure.All the simulations were performed using the Accelrys_Materials Studio 6.0 simulation software package.
Zeolite Adsorption Monte Carlo simulation Carbon dioxide Methane Selectivity
Liu Songsong Chu Xiaozhong Zhou Shouyong Zhao YIjing Xing Weihong
Huaian Key Laboratory of Advanced Environment Functional Materials,College of Chemistry and Chemical Huaian Key Laboratory of Advanced Environment Functional Materials,College of Chemistry and Chemical State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical En
国内会议
苏州
英文
660-670
2014-10-26（万方平台首次上网日期，不代表论文的发表时间）