中文摘要：

采用巨正则蒙特卡罗方法和分子动力学方法模拟了正辛烷分子在稀土Ce改性的Y分子筛上的吸附扩散过程。通过模拟分析吸附等温线、吸附势能、最可几相互作用能、吸附能量密度图以及扩散系数等相关参数,分别得到了303 K和423 K温度下,不同含量Ce离子对烃类正辛烷分子在Y分子筛上的吸附扩散行为产生的影响及调变规律。结果表明,Ce离子能够有效降低正辛烷在Y型分子筛上的吸附势能,使更多的烃分子趋于物理吸附;同时随Ce离子含量的增加会调变正辛烷在Y分子筛上的吸附速率和饱和吸附量,高温条件下Ce物种对正辛烷的扩散行为影响更为显著。

英文摘要：

The adsorption and diffusion process of n-octane molecules on the Ce modified Y zeolite were simulated by the Grand Canonical Monte Carlo method and molecular dynamics method. The effect of content of Ce ions on the adsorption and diffusion behavior of n-octane to Y zeolite at 303 K and 423 K was obtained, through the simulation of adsorption isotherms, adsorption potential, the interaction energy, energy density map and diffusion coefficient. The results show that Ce species can effectively reduce the adsorption potential of n-octane on the Y zeolite, so that more hydrocarbon molecules tend to be the physical adsorption state. At the same time, the increment of Ce ions can tune the adsorption rate and saturation adsorption capacity of n-octane in the Y zeolite, the effect of Ce ions on the diffusion behavior of n-octane will be more significant under the high temperature conditions.