【摘 要】
：
用PM3半经验量子化学方法研究了模型分子筛对水分子吸附的性质.通过模拟计算确定了两个低能吸附位点及相应的吸附热,结果与实验值非常接近.同时,从两个不同低能吸附位点可以
【机 构】
：
中国科学技术大学研究生院!北京100039,中国科学技术大学研究生院!北京100039,中国科学技术大学研究生院!北京100039,北京大学化学与分子工程学院!北京100871,北京大学化学与分子工程
论文部分内容阅读
用PM3半经验量子化学方法研究了模型分子筛对水分子吸附的性质.通过模拟计算确定了两个低能吸附位点及相应的吸附热,结果与实验值非常接近.同时,从两个不同低能吸附位点可以看出,大笼内的吸附流动性比β笼内的流动性好,即对水分子的吸附有较宽的区域.
PM3 semi-empirical quantum chemical method was used to study the properties of model molecular sieves for water molecules adsorption. Two low energy adsorption sites and their corresponding heats of adsorption were determined by simulation. The results were in good agreement with the experimental data. At the same time, As can be seen from the loci, the fluidity of adsorption in the cage is better than that in the β-cage, ie there is a wide area for the adsorption of water molecules.
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