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沸石结构对于二氧化碳等混合气体吸附分离JACS长文
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全文摘要如下: ABSTRACT: We have conducted large-scale screening of zeolite materials for CO2/CH4 and CO2/N2 membrane separation applications using the free energy landscape of the guest molecules inside these porous materials. We show how advanced molecular simulations can be integrated with the design of a simple separation process to arrive at a metric to rank performance of over 87 000 different zeolite structures, including the known IZA zeolite structures. Our novel, efficient algorithm using graphics processing units can accurately characterize both the adsorption and diffusion properties of a given structure in just a few seconds and accordingly find a set of optimal structures for different desired purity of separated gases from a large database of porous materials in reasonable wall time. Our analysis reveals that the optimal structures for separations usually consist of channels with adsorption sites spread relatively uniformly across the entire channel such that they feature well-balanced CO2 adsorption and diffusion properties. Our screening also shows that the top structures in the predicted zeolite database outperform the best known zeolite by a factor of 4−7. Finally, we have identified a completely different optimal set of zeolite structures that are suitable for an inverse process, in which the CO2 is retained while CH4 or N2 is passed through a membrane. 文中作者利用算法计算了大概87000种不同的骨架沸石（理论+IZA现存结构）对于混合气体的分离性能，此种的意义对于CO2富集等方向的虫子不言而喻。另附上次利用SSZ-13沸石补集CO2的快讯，可以大致判断此类研究今后的方向。 http://muchong.com/bbs/viewthread.php?tid=4120506 附件 |
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2013-06-18 12:13:41, 2.78 M
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