https://scholars.lib.ntu.edu.tw/handle/123456789/611530
標題: | Large-scale computational screening of zeolites for ethane/ethene separation | 作者: | Kim J. Lin L.-C. Martin R.L. Swisher J.A. Haranczyk M. Smit B. LI-CHIANG LIN |
關鍵字: | Candidate materials;Grand canonical Monte Carlo simulation;Graphics processing units;Ideal adsorbed solution theory;Mixture isotherms;Molecular simulations;Optimal structures;Preferential adsorption;Pure components;Separation materials;Working capacity;Zeolite structure;Adsorption;Computer graphics;Ethane;Ethylene;Program processors;Structural optimization;Separation | 公開日期: | 2012 | 卷: | 28 | 期: | 32 | 起(迄)頁: | 11914-11919 | 來源出版物: | Langmuir | 摘要: | Large-scale computational screening of thirty thousand zeolite structures was conducted to find optimal structures for separation of ethane/ethene mixtures. Efficient grand canonical Monte Carlo (GCMC) simulations were performed with graphics processing units (GPUs) to obtain pure component adsorption isotherms for both ethane and ethene. We have utilized the ideal adsorbed solution theory (IAST) to obtain the mixture isotherms, which were used to evaluate the performance of each zeolite structure based on its working capacity and selectivity. In our analysis, we have determined that specific arrangements of zeolite framework atoms create sites for the preferential adsorption of ethane over ethene. The majority of optimum separation materials can be identified by utilizing this knowledge and screening structures for the presence of this feature will enable the efficient selection of promising candidate materials for ethane/ethene separation prior to performing molecular simulations. ? 2012 American Chemical Society. |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84865189101&doi=10.1021%2fla302230z&partnerID=40&md5=ed8e5c16fc36182782a2c25db07bad16 https://scholars.lib.ntu.edu.tw/handle/123456789/611530 |
DOI: | 10.1021/la302230z |
顯示於: | 化學工程學系 |
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