| 학회 | 한국고분자학회 |
| 학술대회 | 2003년 가을 (10/10 ~ 10/11, 부경대학교) |
| 권호 | 28권 2호, p.120 |
| 발표분야 | 고분자 구조 및 물성 |
| 제목 | Computer Simulational Study on the Addition Effect of 1,2-DACH in the Polymerization System of AN |
| 초록 | The possibility of stereocontrol of PAN with the addition of 1,2-diaminocyclohexane (DACH) in the polymerization system of acrylonitrile (AN) was investigated by the molecular dynamics (MD) and the density functional theory (DFT). In the MD simulations based on the NVT ensemble, it was observed that the complex structures of two acrylonitrile with 1,2-DACH were different with the cis- and trans-configurations of 1,2-DACH. In the DFT, structures and energies of reactants, transition states, and products were analyzed using Dmol3, respectively. And it was elucidated that how two different configurations of 1,2-DACH influenced on tacticities of PAN, such as syndio- or iso-product. |
| 저자 | 조은경, 박종래 |
| 소속 | 서울대 |
| 키워드 | stereocontrol; PAN; DACH; molecular dynamics; density functional theory |
