所属专题: 计算化学
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刘景昊, 伍学谦, 吴玉锋, 俞嘉梅. 计算模拟研究金属有机骨架材料吸附分离C2、C3烃类气体[J]. 化学进展, 2020, 32(1): 133-144.
Jinghao Liu, Xueqian Wu, Yufeng Wu, Jiamei Yu. Computational Study on Adsorption and Separation of C2 and C3 Hydrocarbons by Metal-Organic Frameworks[J]. Progress in Chemistry, 2020, 32(1): 133-144.
碳氢化合物在工业生产中发挥着重要的作用,其分离纯化过程是工业生产中重要的环节。低碳烃气体的物理化学性质十分相似,仅在分子尺寸和不饱和度等方面有微小差异,分离困难。传统的精馏等分离方式能耗高、有时效率较低。金属有机骨架材料由于其优异的性能(高比表面积、高孔隙率、结构尺寸可控)在吸附分离方面发挥了重要作用。计算模拟方法能够在微观层次上描述吸附分离过程,起到实验无法替代的作用。本文综述了计算模拟用于探索金属有机骨架吸附分离低碳烃的最新研究进展,探讨了其在金属有机骨架吸附分离低碳烃研究中存在的问题,并展望了发展前景。
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