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采用巨正则蒙特卡罗方法研究了油气中正戊烷、正己烷、正庚烷在不同拓扑结构(DFT、GIS、SOD、MER)的ZIF-3、ZIF-6、ZIF-8、ZIF-10中的吸附与分离性能。计算得到298 K温度下,不同烷烃在ZIFs材料中的单组分吸附等温线,C5/C6、C5/C7和C6/C7等摩尔混合物的吸附选择性。研究结果表明:烷烃吸附量随着压力的增大而增加,ZIF-10对烷烃的吸附量高于其他ZIFs材料,最大吸附量达到5.88 mmol/g;研究表明在低压时烷烃的吸附量与ZIFs材料的拓扑结构相关;多组分分离吸附中,ZIFs优先吸附链长较长的烷烃。
In this paper, we use the canonical Monte Carlo method to study the effects of n-pentane, n-hexane and n-heptane in ZIF-3, ZIF-6, ZIF-8 and ZIF-10 with different topological structures (DFT, GIS, SOD, MER) Adsorption and separation performance. The adsorption isotherms of different alkanes in ZIFs at 298 K were calculated. The adsorption selectivity of equimolar mixture of C5 / C6, C5 / C7 and C6 / C7 was obtained. The results show that the adsorption capacity of alkanes increases with the increase of pressure, and the adsorption capacity of alkanes by ZIF-10 is higher than that of other ZIFs. The maximum adsorption capacity reaches 5.88 mmol / g. The adsorption capacity of alkanes at low pressure is similar to that of ZIFs The topological structure of the materials is correlated. In multi-component separation and adsorption, ZIFs preferentially adsorb alkanes with longer chain length.