| 互穿结构和静电作用影响二氧化碳与氢混合物在MOF材料中分离行为的分子模拟研究 |
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| 引用本文： | 阳庆元,许青,刘蓓,仲崇立.互穿结构和静电作用影响二氧化碳与氢混合物在MOF材料中分离行为的分子模拟研究[J].中国化学工程学报,2009,17(5):781-790. |
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| 作者姓名： | 阳庆元 许青 刘蓓 仲崇立 |
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| 作者单位： | 1. Lab of Computational Chemistry, Department of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, China;2. Department of Chemical Engineering, University of California, Berkeley, CA94720-1462, USA |
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| 基金项目： | 国家自然科学基金，Beijing Nova Program，the Dutch STW/CW Separation Technology Program |
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| 摘 要： | In this work grand canonical Monte Carlo simulations were performed to study gas separation in three pairs of isoreticular metal-organic frameworks (IRMOFs) with and without catenation at room temperature. Mixture composed of CO2 and H2 was selected as the model system to separate. The results show that CO2 selectivity in catenated MOFs with multi-porous frameworks is much higher than their non-catenated counterparts. The simulations also show that the electrostatic interactions are very important for the selectivity, and the contributions of different electrostatic interactions are different, depending on pore size, pressure and mixture composition. In fact, changing the electrostatic interactions can even qualitatively change the adsorption behavior. A general conclu-sion is that the electrostatic interactions between adsorbate molecules and the framework atoms play a dominant role at low pressures, and these interactions in catenated MOFs have much more pronounced effects than those in their non-catenated counterparts, while the electrostatic interactions between adsorbate molecules become evident with increasing pressure, and eventually dominant.
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| 关 键 词： | separation catenation electrostatic interactions metal-organic frameworks molecular simulation |
| 收稿时间： | 2008-12-16 |
| 修稿时间： | 2009-3-11
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Molecular Simulation of CO_2/H_2 Mixture Separation in Metal-organic Frameworks: Effect of Catenation and Electrostatic Interactions |
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| Smit Berend,YANG Qingyuan,XU Qing,LIU Bei,ZHONG Chongli,Smit Berend.Molecular Simulation of CO_2/H_2 Mixture Separation in Metal-organic Frameworks: Effect of Catenation and Electrostatic Interactions[J].Chinese Journal of Chemical Engineering,2009,17(5):781-790. |
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| Authors: | Smit Berend YANG Qingyuan XU Qing LIU Bei ZHONG Chongli Smit Berend |
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| Affiliation: | 1. Lab of Computational Chemistry, Department of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, China;2. Department of Chemical Engineering, University of California, Berkeley, CA94720-1462, USA |
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| Abstract: | In this work grand canonical Monte Carlo simulations were performed to study gas separation in three pairs of isoreticular metal-organic frameworks (IRMOFs) with and without catenation at room temperature. Mixture composed of CO2 and H2 was selected as the model system to separate. The results show that CO2 selectivity in catenated MOFs with multi-porous frameworks is much higher than their non-catenated counterparts. The simulations also show that the electrostatic interactions are very important for the selectivity, and the contributions of different electrostatic interactions are different, depending on pore size, pressure and mixture composition. In fact, changing the electrostatic interactions can even qualitatively change the adsorption behavior. A general conclu-sion is that the electrostatic interactions between adsorbate molecules and the framework atoms play a dominant role at low pressures, and these interactions in catenated MOFs have much more pronounced effects than those in their non-catenated counterparts, while the electrostatic interactions between adsorbate molecules become evident with increasing pressure, and eventually dominant. |
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| Keywords: | separation catenation electrostatic interactions metal-organic frameworks molecular simulation |
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