摘要
用蒙特卡罗方法模拟了温度为29,62,100℃时噻吩、苯在NaY和Ce(Ⅳ)Y分子筛上的吸附等温线,并与实验测定的吸附等温线进行了比较。结果表明,各吸附等温线均属于第Ⅰ种类型的吸附等温线,并且随着温度的降低,噻吩、苯的饱和吸附量均增大。Burchart1.01-Dreiding2.1力场可很好的描述NaY,Ce(Ⅳ)Y分子筛与噻吩、苯分子之间的相互作用。
The adsorption isotherm of thiophene and benzene on NaY and Ce（Ⅳ） zeolites at several temperatures（29,62,100℃） were studied using Monte Carlo method, and the simulated isotherms were compared those obtained by experiments. The results show that the isotherms of thiophene, benzene on NaY and Ce（Ⅳ） is typeⅠ. The saturation adsorption capacity of thiophene and benzene increases with decreasing temperature. Burchart1. 01 - Dreiding2. 1 force field can well describe the interactions between thiophene or benzene and NaY, Ce（Ⅳ）Y.
出处
《辽宁石油化工大学学报》
CAS
2007年第1期1-3,6,共4页
Journal of Liaoning Petrochemical University
基金
国家自然科学基金(20476042)
关键词
Y型分子筛
吸附
脱硫
蒙特卡罗
Y-Zeolites
Adsorption
Desulfurization
Monte Carlo
