Department of Physical, Chemical, and Natural Systems, University Pablo de Olavide, Ctra. Utrera km. 1, 41013 Seville, Spain.
Phys Chem Chem Phys. 2011 Dec 7;13(45):20453-60. doi: 10.1039/c1cp21761e. Epub 2011 Oct 13.
We report a molecular simulation study for Cu-BTC metal-organic frameworks as carbon dioxide-methane separation devices. For this study we have computed adsorption and diffusion of methane and carbon dioxide in the structure, both as pure components and mixtures over the full range of bulk gas compositions. From the single component isotherms, mixture adsorption is predicted using the ideal adsorbed solution theory. These predictions are in very good agreement with our computed mixture isotherms and with previously reported data. Adsorption and diffusion selectivities and preferential sitings are also discussed with the aim to provide new molecular level information for all studied systems.
我们报告了一项关于 Cu-BTC 金属有机骨架作为二氧化碳-甲烷分离装置的分子模拟研究。在这项研究中，我们计算了甲烷和二氧化碳在结构中的吸附和扩散，包括纯组分和混合物在整个体相气体组成范围内的情况。从单组分等温线出发，使用理想吸附溶液理论预测了混合物的吸附。这些预测与我们计算的混合物等温线以及先前报道的数据非常吻合。还讨论了吸附和扩散选择性以及优先位置，旨在为所有研究体系提供新的分子水平信息。
