Molecular Simulation For The Adsorption And Diffusion Of Polycyclic Aromatic Hydrocarbon In Zeolite Y

Hydrocracking of polycyclic aromatic is an effective way to utilize resources reasonably in serious energy crisis today. As the main component of the catalyst, the zeolite has important influence on the catalytic process. The adsorption isotherm is the main research of chemical reaction and separation and the diffusion coefficient is an important data to calculate the mass transfer process, so the research of adsorption and diffusion for the polycyclic aromatic in zeolite can help the catalyst research.Because of the harsh experimental conditions and great workload, simulation research becomes the main method to study the adsorption and diffusion. In this paper, the molecular simulation method is introduced. GCMC method has been applied to the adsorption areas successfully and MD method can be used in diffusion area. The paper use GCMC method to calculate the adsorption in zeolite and use MD method to calculate the diffusion in zeolite.The results show that the adsorption force of polycyclic aromatic in zeolite Y is very strong and the zeolite Y can reach its maximum adsorption capacity quickly. The adsorption isotherm of polycyclic aromatic in zeolite Y belongs to type I of the BDDT classification and can be descripted by the Langmuir adsorption isotherm model. The saturated adsorption amount will decrease by the increasing ratio of Al in zeolite, and the diffusion coefficient will decrease too. The order of saturated adsorption amount from big to small is naphthalene, tetralin and butylbenzene. The temperature has great influence on the diffusion coefficient."Naphthalene has the largest diffusion coefficient in zeolite in the low and high temperature, but in medium temperature tetralin has the maximum diffusion coefficient. The results can be a guide to synthetize zeolite and make catalyst.