中文摘要：

利用巨正则蒙特卡洛模拟方法研究了噻吩及其与烯烃混合后在Cu（Ⅰ）Y分子筛中的吸附行为,选用含噻吩质量分数为300μg/g的正壬烷为模拟油进行吸附模拟,得到噻吩在Cu（Ⅰ）Y分子筛中的吸附等温线、吸附分布照片和局部吸附构型,并分别模拟4种烯烃存在时对Cu（Ⅰ）Y分子筛脱硫效果的影响。结果表明：噻吩在Cu（Ⅰ）Y分子筛中的吸附为Langmuir型吸附,且高温不利于噻吩的吸附,同时由吸附照片观察到噻吩分子之间依靠分子间作用力相互聚集形成大的分子簇,进而填满Cu（Ⅰ）Y分子筛超笼孔道;Cu（Ⅰ）Y分子筛对噻吩具有较好的吸附选择性,而烯烃对噻吩饱和吸附量影响由大到小的顺序为环己烯〉1,5-己二烯〉1-己烯〉1-辛烯,同时从微观吸附构型可以看出环己烯与噻吩存在竞争吸附。

英文摘要：

The adsorption behaviors of thiophene and its mixture with olefins on Cu（Ⅰ） Y zeolite were 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） Y zeolite,and high temperature is not conducive to thiophene absorption. The effects of four type 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 supercages are filled and that competitive adsorption exists between thiophene and cyclohexene. The adsorption results show that the Cu（Ⅰ） Y zeolite 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.