https://scholars.lib.ntu.edu.tw/handle/123456789/611523
標題: | Large-scale screening of zeolite structures for CO2 membrane separations | 作者: | Kim J. Abouelnasr M. Lin L.-C. Smit B. LI-CHIANG LIN |
關鍵字: | Diffusion properties;Free energy landscape;Graphics Processing Unit;Membrane separation;Molecular simulations;Optimal structures;Separation process;Zeolite materials;Adsorption;Algorithms;Computer graphics;Design;Porous materials;Program processors;Separation;Structural optimization;Carbon dioxide;carbon dioxide;zeolite;adsorption;article;binding site;chemical structure;crystal structure;diffusion coefficient;membrane permeability;molecular dynamics;Monte Carlo method;Carbon Dioxide;Diffusion;Methane;Molecular Dynamics Simulation;Molecular Structure;Nitrogen;Porosity;Surface Properties;Zeolites | 公開日期: | 2013 | 卷: | 135 | 期: | 20 | 起(迄)頁: | 7545-7552 | 來源出版物: | Journal of the American Chemical Society | 摘要: | We have conducted large-scale screening of zeolite materials for CO 2/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. ? 2013 American Chemical Society. |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84878245248&doi=10.1021%2fja400267g&partnerID=40&md5=76da0c8074c32e6145760eb20cfdd6a7 https://scholars.lib.ntu.edu.tw/handle/123456789/611523 |
DOI: | 10.1021/ja400267g |
顯示於: | 化學工程學系 |
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