| 학회 |
한국화학공학회 |
| 학술대회 |
2019년 봄 (04/24 ~ 04/26, 제주국제컨벤션센터) |
| 권호 |
25권 1호, p.181 |
| 발표분야 |
공정시스템(Process Systems Engineering) |
| 제목 |
Grand canonical Monte Carlo simulation 기반 분자레벨 최대흡착능 targe t의 MOF 구조 설계 |
| 초록 |
Sulfur dioxide (SO2) generated by anthropogenic activities, which cause serious environmental problems and pose substantial health effects. In this study, we have constructed a database of metal-organic frameworks (MOFs) structures for SO2 adsorption, which are derived from experiment but are immediately suitable for molecular simulations. For this, grand canonical Monte Carlo simulations (GCMC) is performed for screening of top performing structures for SO2 adsorption. We investigated the structural, chemical and physical properties of the MOF and experimental database. This study provides the insight knowledge at a molecular level of SO2 adsorption capacities in MOF materials that can inspire the experimental development and further design of new MOFs for SO2 adsorption. Acknowledgments: This work was supported by the National Research Foundation (NRF) grant funded by the Korean government (MSIT) (No. NRF-2017R1E1A1A03070713), and Korea Ministry of Environment (MOE) as Graduate School specialized in Climate Change. |
| 저자 |
Usman Safder, Shahzeb Tariq, 김진수, 유창규
|
| 소속 |
경희대 |
| 키워드 |
공정모델링; 공정모사
|
| E-Mail |
|
| 원문파일 |
초록 보기 |
