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This study provides theoretical support to a recent promising ZSM5 catalyst used for the selective desulfurization of light diesel type compounds ( Al-Bogami and de Lasa 2013 ;  Al-Bogami, Moreira, and de Lasa 2013 ). With this end, Molecular Dynamics (MD) simulations employing a rigid silicalite structure are developed to calculate self-diffusivities of n-Dodecane (n-C12) and Benzothiophene (BZT) in a silicalite structure. The simulations are performed at 573 K, 623 K, 673 K and 723 K at a fixed loading of 1 molecule per unit cell to study the temperature effect on diffusivity coefficient. In addition, a number of simulations which are developed to investigate four molecule loadings (corresponding to 0.25, 0.5, 0.75 and 1 molecule per zeolite unit cell) at 723 K. MD simulations, show a self diffusivity of BZT one order of magnitude higher than that of n-C12 self diffusivity at all temperatures investigated. This is the case in spite of BZT having a critical molecular diameter of 6 Å when compared to the 4.9 Å diameter of n-C12. In addition, the self diffusivity coefficient is found to increase with temperature for both n-C12 and BZT. Furthermore, the results obtained show that the self diffusivity of n-C12 decreases as the number of n-C12 molecules per zeolite unit cell increases. On the other hand, it is observed that the self-diffusivity coefficient for BZT remains fairly constant and drops at a loading of 1 molecule per zeolite unit cell only. These coefficients show that differences in n-C12 and benzothiophene diffusivities favours desulfurization with selective benzothiophene adsorption and sulfur species removal as coke (Al-Bogami and de Lasa 2013).

Self Diffusivity of n-Dodecane and Benzothiophene in ZSM-5 Zeolites. Its Significance for a New Catalytic Light Diesel Desulfurization Process