用试验吸附等温线和计算机分子模拟表征中孔分子筛MCM241.PDFVIP

2002 年第 60 卷 化 学 学 报 Vol. 60 , 2002 第 9 期 , 1606～1612 ACTA CHIMICA SINICA No. 9 , 1606 ～1612 用实验吸附等温线和计算机分子模拟表征中孔分子筛 MCM41 张现仁 　　汪文川 (北京化工大学化学工程学院 　北京 100029) 摘要 　首先比较了表征 MCM41 的两个势模型对吸附等温线的影响. 发现在一维势模型中 ,低压部分的吸附应与选 用的势模型的势阱深度有关 ,而毛细凝聚发生的位置与孔壁在离壁面较远处与流体分子的相互作用的强弱有关. 然 后作者使用了一个“混合”的势模型 ,即采用作者提出的势函数表征孔壁中氧原子对MCM41 中流体分子的作用 ,而 采用 Tjatjopoulos 等提出的势函数近似地表征MCM41 表面硅醇基团以及一些未知因子对流体分子的作用. 虽然这种 势模型仍然是一维的 ,但这种势模型将孔壁内氧原子的作用和表面上非均匀性分开考虑 ,具有较明确的物理意义. 通过计算机模拟与实验数据的比较发现 ,这种势模型可以较好地拟合氮气在 MCM41 中的吸附等温线. 关键词 　MCM41 , 吸附 ,计算机分子模拟 ,势函数 Characterization of Mesoporous MCM41 Adsorbents by Computer Simulation and Adsorption Isotherm ZHANG, XianRen 　　WANG, WenChuan ( College of Chemical Engineeing , Beijing University of Chemical Technology , Beijing 100029) Abstract 　In this paper , two potential models representing the interaction between the pore wall and the molecules inside the pore have been compared. One of the models is the potential function proposed by Tjatjopoulos for cylindrical surface , the other is proposed by our previous work for cylindrical pores with a wall thickness being not negligible. Grand Canonical Monte Carlo ( GCMC) method has been used to obtain the adsorption isotherms of the nitrogen in MCM41 by these two potential models , when both the models have the same well depths. It is interesting to find that the change in the potential energies nearby the pore c