羧酸改性的UiO-66(Zr)膜用于硫化氫/甲烷混合物分離的計(jì)算研究（英文）

【摘要】：A computational study was firstly performed in this work to examine the applicability of an acid-functionalized metal-organic framework(MOF), Ui O-66(Zr)-(COOH)2, in membrane-based H2S/CH4 separation. The results show that this MOF could be potentially interesting when being used as the pure membrane material for the separation of the mixture with low H2 S concentration. Further, the performance of 10 different mixed matrix membranes(MMMs) on the basis of the MOF was predicted by combing the molecular simulation data and the Maxwell permeation model. The results indicate that using this MOF as filler particles in MMMs can signi ficantly enhance the permeation performance of pure polymers. The findings obtained in this work may be helpful in facilitating the application of this promising MOF for practical desulfurization process of fuel gas. 【作者單位】： State
【關(guān)鍵詞】： Desulfurization metal-organic framework Membranes Composites Molecular simulation
【基金】：Supported by the National Key Basic Research Program of China(2013CB733503) the National Natural Science Foundation of China(21136001,21276009 and 21322603) the Program for New Century Excellent Talents in University(NCET-12-0755)
【分類號(hào)】：TB33
【正文快照】： 1.IntroductionBefore being transported in pipelines or as vehicle fuel,CH4originat-ing from natural gas,coal gas,and biogas must meet strict specificationswith respect to CO2and H2S[1].CO2removal is essential to enhance theenergy content of these fuel ga

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