C5-C7烃类在几种沸石咪唑骨架材料中吸附行为的分子模拟研究  

Understanding adsorption behavior of C5-C7 alkanes in zeolitic imidazolate frameworks by standing molecular simulations

作　　者：高秋燕 曹阳[1] 张琪[1] 徐荣[1] 钟璟[1] 

机构地区：[1]常州大学石油化工学院,江苏常州213164

出　　处：《计算机与应用化学》2017年第8期629-634,共6页Computers and Applied Chemistry

基　　金：江苏省自然科学基金(BK20131142)

摘　　要：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。Grand Canonical Monte Carlo simulations were employed to investigate the adsorption and separation of n-CsH12, n-C6H14 and n-C7H16 in four zeolitic imidazolate frameworks （ZIF-3, ZIF-6, ZIF-8 and ZIF-10） with different topology （DFT, GIS, SOD, MER）. The adsorption isotherm, the isosteric heat of pure gas, the separation performance of n-C5H12/n-C6H14, n-CsH12/n-CTH16 and n-C6H14/n-CTH16 binary mixtures on ZIFs were simulated and discussed. The results demonstrate that the adsorption amount of n-alkanes in all ZIFs increase with the pressure increasing, and the n-alkanes storage capability of ZIF-10 is larger than other ZIFs, reached 5.88 mmol/g. For single component gas adsorption at a low pressure, the adsorption amount depended on the topology of ZIFs, for gas mixture separation, ZIFs selectively adsorbed longer n-alkanes.

关 键 词：沸石咪唑骨架材料 烷烃(C5一C7) 吸附 分子模拟 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]