The adsorption performances of durene (DR) and prehnitene (PR) (molar ratio of 1:1) by MIL-53(Cr), UiO-66, ZIF-8 and Cu-BTC at 298.15 K were evaluated by adsorption experiments and simulation with Grand-canonical Monte Carlo method. UiO-66 exhibited the highest selectivity for DR and PR. Thus UiO-66 was selected and taken as the adsorbent subsequently. The adsorption kinetics and thermodynamics of DR and PR were studied in detail. Studies on kinetics showed that the data could be correlated well by the pseudo-second-order kinetic mode. The adsorption isotherms conformed to the Langmuir isotherm. The adsorption processes were spontaneous and exothermic. The adsorption capacity of DR was lower than that of PR according to the single component adsorption, while it showed the opposite trend in the competitive adsorption. The selectivity of DR and PR could reach 2.60 at 298.15 K. In conclusion, UiO-66 can be a feasible adsorbent to separate DR and PR for industrial application.

通过吸附实验和模拟评估了 MIL-53(Cr)、UiO-66、ZIF-8 和 Cu-BTC 在 298.15 K 对 durene (DR) 和 prehnitene (PR)（摩尔比为 1:1）的吸附性能使用大规范蒙特卡罗方法。UiO-66 对 DR 和 PR 表现出最高的选择性。因此，随后选择了 UiO-66 作为吸附剂。详细研究了DR和PR的吸附动力学和热力学。动力学研究表明，通过准二级动力学模式可以很好地关联数据。吸附等温线符合朗缪尔等温线。吸附过程是自发的和放热的。单组分吸附DR的吸附能力低于PR，而竞争吸附则呈现相反的趋势。