H-STI分子筛吸附特性的模拟研究

Simulative study on absorption characteristics of H-STI molecular sieves

搭建H-STI型分子筛模型,并采用动力学(NVT-MD)模拟方法进行了结构能量优化。以NH3和CO2为吸附质,采用巨正则蒙特卡罗方法(GCMC)研究H-STI分子筛的吸附特性,得到有关吸附热、吸附等温曲线和吸附位等吸附信息,研究结果可为实验研究和工程设计提供理论依据。

A molecular sieves model of H-STI was constructed,and framework models and energy was optimized by NVT-MD method and with CO2 and NH3 as absorbates.The adsorption of CO2 and NH3 in H-STI molecular sieves was simulated by grand canonical Monte Carlo method.Absorption information,such as absorption heat,adsorption isotherm,and adsorption site,in the framework was obtained.These results could be used as theoretical basis in experimental studies and engineering design.