| C02，CH4在全硅MFI型沸石中吸附的分子模拟 |
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| 引用本文： | 李保瑞,钱焕群.C02，CH4在全硅MFI型沸石中吸附的分子模拟[J].化学工业与工程技术,2011,32(3):8-10. |
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| 作者姓名： | 李保瑞 钱焕群 |
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| 作者单位： | 山东省建筑节能技术重点实验室,山东,济南,250101 |
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| 基金项目： | 山东省自然科学基金，山东省教育厅研究课题 |
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| 摘 要： | 采用巨正则蒙特卡洛（GCMC）分子模拟方法研究了CO2，CH4分子在全硅MFI型沸石中的吸附行为，计算得到了纯组分和两组分的混合物在不同温度时的吸附等温线；分析了全硅MFI型沸石对混合组分的选择性吸附；模拟还得到了COz，CHt分子在全硅MFI型沸石中的吸附位。
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| 关 键 词： | CO2 CH4全硅MFI沸石 吸附 分子模拟 |
Molecular simulation of C02,CH,adsorption in all-silica MFI zeolite |
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| LI Baorui,QIAN Huanqun.Molecular simulation of C02,CH,adsorption in all-silica MFI zeolite[J].Journal of Chemical Industry & Engineering,2011,32(3):8-10. |
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| Authors: | LI Baorui QIAN Huanqun |
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| Affiliation: | (Shandong Key Laboratory of Building Energy-Saving Technique, Jinan 250101, China) |
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| Abstract: | The adsorption behavior of CO2, CH4 in MFI is studied using Grand Canonical Monte Carlo simulation （GCMC）. Isotherms of different temperatures for pure components and binary mixtures are obtained. Meanwhile, the adsorption selectivity of MFI for binary mixtures is analyzed. The locations of CO2, CH4 molecules in all silica MFI zeolite are also obtained. |
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| Keywords: | C02 CH4 All-silica MFI zeolite Adsorption Molecular simulation |
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