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利用智能重量分析仪(IGA—003,HIDEN)测定了298K条件下水蒸汽在HZSM-5型分子筛中的吸附等温线。并采用巨正则系综Monte Carlo模拟方法(GCMC)研究了水在HZSM—5型分子筛中的吸附等温线,计算结果与实验结果吻合较好。分子模拟计算得到的水分子的微观吸附性质表明水分子吸附在氢离子和铝原子的周围,这是因为水分子是极性分子,分子筛上的氢在库仑力的作用下会与水分子发生强的相互作用,并导致分子筛骨架上的硅铝比与水分子的吸附量之间存在线性关系。计算结果还表明水的吸附热与H_2O/Al之间存在线性关系。
The adsorption isotherm of water vapor at 298K in HZSM-5 molecular sieve was measured with an intelligent gravimetric analyzer (IGA-003, HIDEN). Adsorption isotherms of water in HZSM-5 molecular sieve were studied by using GCM (Monte Carlo Simulation Method). The calculated results are in good agreement with the experimental data. The microscopic adsorption properties of water molecules calculated by molecular simulation indicate that water molecules are adsorbed around hydrogen ions and aluminum atoms because the water molecule is a polar molecule and the hydrogen on the molecular sieve will react with water molecules under the action of Coulomb force And lead to a linear relationship between the Si / Al ratio on the molecular sieve framework and the adsorption capacity of water molecules. The calculation results also show that there is a linear relationship between the heat of adsorption of water and H 2 O / Al.