点击次数：

发表时间：2018-01-01

发表刊物：化工进展

卷号：37

期号：9

页面范围：3430-3436

ISSN号：1000-6613

摘要：The adsorption dehydration by the metal ions modified molecular sieves attracted widespread attention, because of their low energy cost, high adsorption capacity and high degree purification, but it is still lack of fundamental data such as the equilibrium water adsorption capacity. The rational metal ion sites and configuration of the molecular sieves were obtained by utilizing the Sorption module in Materials studio software. At the same time, the X-ray diffraction spectra of NaX, NaY and NaA molecular sieves were calculated. The calculated results were consistent with the standard spectra in the International Molecular Sieve Association (IZA-SC) database. The Monte Carlo simulation method with 'COMPASS' force field was used to simulate the process of water adsorption on the molecular sieves of NaX, NaY and NaA, and the molecular sieves modified with Ca2+, Fe3+, Mg2+, K+. The results showed that the adsorption isotherms of water on the molecular sieves belong to the typeLangmuir adsorption isotherm. The equilibrium adsorption capacities of water on the molecular sieves without modification were 360.3mg/g, 393.8mg/g and 295.5mg/g for NaX, NaY and NaA, respectively. The adsorption performance of the X, Y and A molecular sieves modified with Mg2+ improved obviously. The equilibrium adsorption capacity of MgX reached 472.6mg/g, which was 112.3mg/g higher than that of the unmodified ones. This study can provide a theoretical basis and guidance for the research, development and application of the high efficient molecular sieve adsorbents for dehydration. © 2018, Chemical Industry Press. All right reserved.

备注：新增回溯数据