CAJ | 학술논문

采用巨正则蒙特卡罗方法研究了CO2在不同拓扑结构ZIF－2、－3、－4、－10、－64中的吸附行为，计算得到298K温度下，压力范围从0．01到10000kPa的吸附等温线，结果表明：CO2吸附量在低压下随着压力的增加几乎呈线性急剧增长，在2000kPa左右CO2在ZIFs中吸附达到平衡，ZIF～10对CO2吸附量明显高于其它ZIFs，其饱和吸附压力为9000kPa。对ZIF孔径与吸附量关系的研究表明低压时的CO2在ZIF中的吸附量与孔径无明显关系，高压下CO2的吸附量由孔径大小所决定。并探讨了温度对吸附行为的影响，可知ZIF-10中CO2吸附量受温度影响最大，ZIF-64最小。
채용거정칙몽특잡라방법연구료CO2재불동탁복결구ZIF－2、－3、－4、－10、－64중적흡부행위，계산득도298K온도하，압력범위종0．01도10000kPa적흡부등온선，결과표명：CO2흡부량재저압하수착압력적증가궤호정선성급극증장，재2000kPa좌우CO2재ZIFs중흡부체도평형，ZIF～10대CO2흡부량명현고우기타ZIFs，기포화흡부압력위9000kPa。대ZIF공경여흡부량관계적연구표명저압시적CO2재ZIF중적흡부량여공경무명현관계，고압하CO2적흡부량유공경대소소결정。병탐토료온도대흡부행위적영향，가지ZIF-10중CO2흡부량수온도영향최대，ZIF-64최소。
In this paper,Grand Canonical Monte Carlo （GCMC） is employed to study the adsorption behav- ior of CO2 in ZIFs with different topology （ ZIF- 2, - 3, - 4, - 10, - 64）. The results demonstrate that the adsorption amount of CO2 in all ZIFs increase with the pressure increasing, and the carbon dioxides storage capability of ZIF--10 is larger than other ZIFs. It is found that there is no significant relationship between the adsorption amount and aperture at low pressure. As for the high pressures, the adsorption capacity of CO2 is mainly determined by the aperture size. It is also clearly seen that the adsorption amount of CO2 in all ZIFs decreases with temperature increasing and the trend is more pronounced at ZIF--10 than at other ZIFs.