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采用巨正则统计系综蒙特卡罗模拟方法研究了ZSM-5分子筛上苯与乙烯分子的吸附行为。由分子筛内吸附质粒子云分布可知,在200 kPa时,乙烯在分子筛上的吸附量要远远大于苯的吸附量。由吸附相互作用能分布来看,乙烯与分子筛之间相互作用能要高于苯与分子筛之间的相互作用能,这就使苯分子的吸附相对于乙烯分子稳定。相对而言,温度变化对乙烯吸附影响远大于对苯吸附的影响。ZSM-5分子筛上存在着苯和乙烯的竞争吸附,并且吸附分子之间存在相互作用使二者与分子筛之间的相互作用能分布改变。苯与乙烯在分子筛内吸附等温线的模拟结果表明,在较高温度、较低压力下乙烯的吸附量要小于苯的吸附量。
Adsorption behavior of benzene and ethylene molecules on ZSM-5 zeolite was studied by Monte-Carlo Monte Carlo method. According to the molecular cloud distribution of the adsorbed particles in the molecular sieve, the adsorbed amount of ethylene on the molecular sieve is much larger than that of benzene at 200 kPa. From the distribution of adsorption interactions, the interaction energy between ethylene and molecular sieve is higher than the interaction energy between benzene and molecular sieve, which makes the benzene molecule adsorption relative to ethylene molecules stable. In contrast, the effect of temperature on the adsorption of ethylene is much greater than the adsorption of benzene. The competitive adsorption of benzene and ethylene on ZSM-5 zeolite, and the interaction between the adsorbed molecules make the distribution of the interaction energy between them and the molecular sieve change. The simulation results of adsorption isotherm of benzene and ethylene in zeolites show that the adsorption amount of ethylene is lower than that of benzene at higher temperature and lower pressure.