Monte Carlo Simulations of Water Adsorption Isotherms in Silicalite and Dealuminated Zeolite Y.
Monte Carlo Simulations of Water Adsorption Isotherms in Silicalite and Dealuminated Zeolite Y.
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DOI：
10.1021/ct049896e
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发表时间：
2005-03
影响因子：
5.5
通讯作者：
M. Fleys;R. Thompson
中科院分区：
文献类型：
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作者：
M. Fleys;R. Thompson
吸附剂对水的亲和力会影响其去除饮用水中有机物的有效性，这是由于竞争吸附。微孔沸石对水的亲合性程度部分地由晶格中的AlO 4（-）四面体位点（T-位点）和硅烷醇巢形式的晶格缺陷决定。在这项研究中，水在硅质岩和脱铝沸石Y（DAY）的吸附等温线模拟使用指南针力场。结果表明，模拟可以预测的形状的水吸附等温线和预测的吸附水平与文献结果。此外，模拟结果显示，AlO 4（-）T-网站的存在显着影响。结果证实了指南针力场预测硅质岩和DAY中的吸水性能的能力。
The affinity that adsorbents have for water can influence their effectiveness in organics removal from drinking water due to competitive adsorption. The extent of the affinity of microporous zeolites for water is determined, in part, by AlO4(-) tetrahedral sites (T-sites) in the crystal lattice and lattice defects in the form of silanol nests. In this study, water adsorption isotherms in silicalite and in dealuminated zeolite Y (DAY) were simulated using the Compass force-field. The results show that the simulations can predict the shape of water adsorption isotherms and predict adsorption levels comparable to literature results. Moreover, simulations revealed that the results are influenced significantly by the presence of AlO4(-) T-sites. The results confirm the capacity of the Compass force-field to predict water sorption properties in silicalite and in DAY.