| 학회 | 한국공업화학회 |
| 학술대회 | 2018년 가을 (10/31 ~ 11/02, 제주국제컨벤션센터(ICC JEJU)) |
| 권호 | 22권 2호 |
| 발표분야 | 환경.에너지_포스터 |
| 제목 | Modeling gas adsorption properties in triangular metal-organic frameworks with defects |
| 초록 | Defects in metal-organic frameworks (MOFs) have been received attention during the past few years because the introduction of defects could introduce new active sites for gas separation. One type of defects is linker defects, in which the linkers is removed during the activation process. Depending on the solvents used during the synthesis, the solvent molecules occupy the open metal sites and provide additional interaction sites. In this work, we used a combination of molecular modeling techniques and macroscopic breakthrough simulations to model the adsorption characteristics of triangular MOF, which has been received attention for its separation capability of hexane isomers. On the basis of solvents, we have created different degree of defect models for triangular MOFs. Grand canonical Monte Carlo (GCMC) and breakthrough simulations are carried out to investigate the impact of defects on hexane isomer selectivity and pre-combustion CO2/H2 separation capability and their applications. |
| 저자 | 이슬찬, 정용철 |
| 소속 | 부산대 |
| 키워드 | MOFs; Separation |
