氨基修饰微孔/介孔复合材料AM-5A-MCM-41对CO2吸附分离的分子模拟

被引：14

作者：

周建海

赵会玲

胡军

刘洪来

胡英

机构：

[1] 华东理工大学化学工程联合国家重点实验室,化学与分子工程学院

来源：

化工学报 | 2014年 / 65卷 / 05期

关键词：

分子模拟; 二氧化碳吸附; 氨基修饰; 微孔/介孔材料; 选择性;

D O I：

暂无

中图分类号：

O647.3 [吸附];

学科分类号：

摘要：

构建了氨基修饰微孔/介孔复合材料AM-5A-MCM-41的全原子模型,采用巨正则Monte Carlo(GCMC)方法研究了它的CO2吸附分离性能,采用加权混合规则来描述氨基和CO2分子的弱化学作用。模拟结果表明,CO2分子优先吸附在复合材料介孔表面的氨基附近,CO2纯气体的吸附量和吸附热有了显著提高,而N2的吸附量和吸附热则基本不受影响。对于CO2和N2的混合气分离,由于复合材料对CO2的弱化学吸附作用,显著提高了CO2吸附量和吸附选择性,在573 K和100 kPa时CO2/N2的选择性达到了87.0。通过分子模拟研究可以从微观角度了解CO2在氨基修饰的微孔/介孔复合材料中的吸附分离的细节和机理,为实验设计和合成高效CO2吸附剂提供指导。

引用

页码：1680 / 1687

页数：8

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