Monte Carlo Simulation on Adsorption Properties of Benzene, Toluene, and p-Xylene in MCM-41.
Monte Carlo Simulation on Adsorption Properties of Benzene, Toluene, and p-Xylene in MCM-41.
复制标题
DOI：
10.5012/bkcs.2012.33.8.2553
复制
发表时间：
2012-08-20
影响因子：
1.7
通讯作者：
Moon, Sung Doo
中科院分区：
文献类型：
--
作者：
Moon, Sung Doo
采用巨正则系综Monte Carlo模拟方法研究了苯、甲苯、对二甲苯在具有非均质圆柱孔的MCM-41中的吸附性能。比较了模拟吸附等温线与实验吸附等温线的差异，并考察了孔径为2.2和3.2 nm的MCM-41对有机物的不同吸附行为。在毛细冷凝压力以上，模拟的吸附量与实验结果一致。模拟结果表明，大多数分子平面几乎平行于孔轴。这种取向不受孔中分子位置的影响。在孔径为3.2 nm的MCM-41中，吸附质分子靠近孔壁，分子平面几乎平行于孔表面，分子沿孔轴沿着。
The adsorption properties of benzene, toluene, p-xylene in MCM-41 with heterogeneous and cylindrical pore were studied using grand canonical ensemble Monte Carlo simulation. The simulated isotherms were compared with experimental ones, and the different adsorption behaviors in MCM-41 with pore diameters of 2.2 and 3.2 nm were investigated. The simulated adsorption amounts above the capillary-condensation pressure agreed with the experimental ones. The simulation results showed that most molecular planes were nearly parallel to the pore axis. This orientation was not affected by the molecular position in the pore. The molecular planes were nearly parallel to the pore surface for the adsorbate molecules close to the pore wall, and the molecules in the MCM-41 with the pore diameter of 3.2 nm were ordered along the pore axis.