Monte Carlo Simulation Studies on Adsorption of Propane/Propylene in NaX Zeolite

JOURNAL OF CHEMICAL ENGINEERING OF JAPAN

Shin-ichi Furukawa¹  Tomoshige Nitta¹  Yi Zhang¹ 

[1] Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University

关键词: NaX Zeolite;    Propane;    Propylene;    Monte Carlo;    Adsorption;   

DOI  :  10.1252/jcej.37.563

来源: Maruzen Company Ltd

【 摘 要 】

References(11)Cited-By(1)A μVT-ensemble Orientational-Bias Monte Carlo technique has been utilized to simulate adsorption isotherms of pure and mixed propane/propylene in NaX zeolite at 303 K. Propylene is adsorbed more strongly than propane, and the adsorption energy of propylene is found to be about 5 kJ/mol larger than that of propane mainly through the Coulomb interactions between molecules and zeolite atoms/Na ions. The adsorption isotherms of pure gases are correlated with four theoretical models: Langmuir, multi-site occupancy, two-dimensional van der Waals fluid and Ruthven+U models. The latter three models are found to fit much better than the Langmuir model. The simulation isotherms of propane/propylene mixtures, calculated at 100 kPa in total pressure, are qualitatively well predicted by the latter three models.

【 授权许可】

Unknown