内在框架灵活性对纳米孔材料吸附的影响
Matthew Witman1, Sanliang Ling2, Sudi Jawahery1
1Department of Chemical and Biomolecular Engineering, University of California , Berkeley, California 94720, United States.
Journal of the American Chemical Society
|March 31, 2017
概括
在金属有机框架 (MOF) 中,最佳的灵活性对于像Xe/Kr这样的类似分子的分离至关重要. 与一些假设相反,最小的灵活性为形状选择性吸附提供了最佳性能.
科学领域:
- 材料科学
- 化学工程
- 计算化学
背景情况:
- 金属有机框架 (MOF) 的灵活性通常被认为是对调整气体存储和分离性能有益的.
- 类似大小的分子,如 (Xe) 和 (Kr) 的形状选择性分离对于各种工业应用至关重要.
研究的目的:
- 确定MOF的最佳灵活性,以选择相似大小的分子分离.
- 阐明框架灵活性和分离性能之间的复杂关系.
主要方法:
- 开发一个简单的分析模型,以预测亨利体制吸附和选择性作为MOF灵活性的函数.
- 使用分子模拟来选柔性MOF的吸附行为.
- 将模拟结果与实验吸附数据进行比较.
主要成果:
- 选择性对MOF灵活性的依赖是复杂的,性能可能根据孔径特征提高或降低.
- 刚性MOF实现了形状选择性分离的最高选择性,随着灵活性的增加,性能下降.
- 灵活的模拟与实验数据提供了更好的一致性,而不是高性能MOF的刚性近似.
结论:
- 对于最佳的形状选择性吸附,MOF应具有最佳的孔径/化学成分和最小的内在灵活性.
- 灵活性可以在非最佳的MOF中提高选择性,但在已经优化了刚性的MOF中降低选择性.
- 灵活的模拟对于在灵活的MOF系统中准确建模吸附是必不可少的.
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