| 학회 | 한국화학공학회 |
| 학술대회 | 2022년 봄 (04/20 ~ 04/23, 제주국제컨벤션센터) |
| 권호 | 28권 1호, p.84 |
| 발표분야 | [주제 1] 계산화학 |
| 제목 | Development of Transferable Force Field parameters for Polymorphic MOF-177 |
| 초록 | Force fields are significant as they are widely used for classical mechanics. For some metal-organic frameworks, developing an individual force field is required since uncommon atoms of MOFs can interfere with the usage of universal force fields. However, it is undesirable to derive a force field for large MOFs as computational cost for quantum mechanics increases dramatically with the size. To handle this problem, we find a transferability of a force field between polymorphs of a MOF, which enables one to develop a force field from smaller systems with lower costs, and apply it to the original system. Through this research, we develop a force field for a small polymorph of MOF-177. It is accomplished by adjusting parameters to match binding energies calculated from classical calculation with those from quantum calculation. Then, by checking if the new force field can reproduce genuine values with the original MOF-177, we figure out that force fields are transferable between polymorphs of MOF-177. In addition, as the efficiency of the new force field is enhanced more with water molecules than carbon dioxides, we conclude that transferability is noticeable in difficult conditions. |
| 저자 | 김경림, 김지한 |
| 소속 | 한국과학기술원 |
| 키워드 | 열역학분자모사(Thermodynamics) |
| 원문파일 | 초록 보기 |
