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Study on adsorption force field of CO2 in LTA and FAU zeolites |
CHEN Shujun, FU Yue, HUANG Yixiong
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(College of Pipeline and Civil Engineering, China University of Petroleum (East China), Qingdao 266580, China)
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Abstract: |
Adsorptions of CO2 in 4A zeolites of LTA was investigated by grand canonical Monte Carlo (GCMC) method. The influences of σ and ε parameters in Dreiding force field on the simulation results were analyzed by GCMC method. The optimized force fields were obtained by fitting the experimental data of 4A zeolites of LTA. Then the CO2 adsorption isotherm on 5A zeolites of LTA was computed based on the obtained force fields. According to the influences of σ and ε parameters in Dreiding force field on the simulation results, the suitable force field parameters of CO2 adsorption on 5A zeolites were quickly obtained. Finally, CO2 adsorption isotherm on 13X zeolites of FAU was computed by the optimized force field parameters. The results show that the simulated results are in a good agreement with the experimental data. The change of cation in molecular sieve has a greater influence on the adsorption force field than the molecular sieve structure, the optimized force field parameters which describe the 4A zeolites of LTA well, are suitable for the CO2 adsorption on 13X zeolites of FAU. The conclusions are versatility. |
Key words: LTA zeolites FAU zeolites Monte Carlo simulation Dreiding force field optimization of force field parameters |
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