| 학회 | 한국공업화학회 |
| 학술대회 | 2015년 봄 (04/29 ~ 05/01, BEXCO (부산)) |
| 권호 | 19권 1호 |
| 발표분야 | 화학공정_포스터 |
| 제목 | Proposition of group parameter table, calculated without fitting to experimental data and study for definition of functional groups |
| 초록 | In this study, new group contribution method is proposed. Far from conventional method, group parameters are determined without regression to experimental data. Instead, they are calculated by molecular simulation, utilizing modified double lattice model, based on Flory-Huggins theory. Before model validation, functional group definition is carefully studied. Disassembling methods are evaluated with various molecular structures. Dummy atom is incorporated to avoid impractical overlapping configurations of functional groups. Sixty six group parameter values are presented. Without fitting to experimental data, proposed method shows good agreement with experimental data of solvent activity wide range of polymer solutions. |
| 저자 | Young Don Yi, Young Chan Bae |
| 소속 | Hanyang Univ. |
| 키워드 | group contribution; molecular dynamics; solvent activity |
