Five representative zeolite materials,13X,NaY,MCM-41,NaA and CaA,were selected to establish molecular models.The adsorption and separation behaviors of pure CO2 and N2 on the five zeolite materials were studied by Grand Canonical Monte Carlo(GCMC)simulation.The single component isotherm curve and isometric adsorption heat curve were obtained to reveal the adsorption mechanism of different zeolite materials.The results showed that NaY had the highest saturated adsorption capacity for pure CO2(6.14mmol/g)at room temperature.In the study of selective adsorption of CO2/N2 mixed gas,CaA had the strongest binding force with CO2,and NaY had the highest selectivity for CO2.The simulation calculation was helpful for the screening of zeolite framework materials for CO2 capture by adsorption method.This simulation calculation provided a theoretical basis for subsequent experimental research.
zeolite framework materialcarbon capturemonte carlo simulationadsorption separation
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