关键词: 吸附脱硫, Cu(I)Y分子筛, 噻吩, 烯烃, 巨正则蒙特卡洛模拟

Abstract:

The adsorption behavior of the thiophene and its mixture with olefins in Cu(I)Y zeolite was simulated by Grand Canonical Monte Carlo method. The n-nonane solution with S content of 300 μg/g was used to investigate the adsorption isotherm, adsorption distribution, and partial adsorption configurations. The results show that the thiophene follows the Langmuir-type adsorption on Cu(I)Yzeolite, and high temperature is not conducive to thiophene absorption. The effects of four types of olefins on desulfurization over Cu(I)Y zeolite were tested. The adsorption configuration proves that large molecular clusters of thiophene are formed by intermolecular forces, resulting in the Cu(I)Y supercagesare filled and that competitive adsorption exists between thiophene and cyclohexene. The adsorption results show that the Cu(I)Y zeoliteh has a better adsorption selectivity to thiophene. The order of effect of olefin on the adsorption of thiophene is as follows: cyclohexene > 1,5-hexadiene > 1-hexene > 1-octene.

Key words: adsorption desulfurization, Cu(I)Y zeolite, thiophene, olefin, Grand Canonical ensemble Monte Carlo simulation