| 학회 | 한국고분자학회 |
| 학술대회 | 2003년 봄 (04/11 ~ 04/12, 연세대학교) |
| 권호 | 28권 1호, p.1 |
| 발표분야 | 초청특별강연 |
| 제목 | What can we do for polymer research by computer simulation? |
| 초록 | In recent years, molecular simulation methods including molecular mechanics (MM), molecular dynamics (MD), and Monte Carlo (MC) simulation have been applied to investigate various properties of polymer systems. Molecular simulation provides to bridge a gap between models and experiments, as a method using mathematical models to perform an analysis by means of computers. Therefore, molecular simulation has become a powerful tool in polymer science, complementing both theory and experiment. On the other hand, molecular simulation still has limitations in both space and time scales, which become more serious in dealing with multiphase polymer systems. The field of multiphase polymer materials includes all cases where the system consists of at least two phases, such as macro- or microphase separated block copolymers, immiscible polymer blends, semicrystalline polymers, etc. Thus multiphase polymers have much larger scale in space and longer scale in time than full atomistic modeling can directly deal with. Some alternatives have been developed to overcome these problems. For example, the coarse-grained lattice model has been successful in extending the scope. In this model, polymer chains are represented by random walks either on a lattice or on off-lattice, and thus many states can be easily generated and equilibrated. Therefore, the lattice model has been widely used from polymer solutions to dense mixtures. However, this method does not include detailed information on the structure of materials and thus will be fictitious. In this report, two modeling methods, classified by their levels of approximation, i.e., atomistic and coarse-grained modeling, are applied to investigate mechanical behavior of polymers and microphase separation of block copolymers, respectively. More specifically, it is attempted to establish relationship between the chemical structure of polyimides and their mechanical properties by using an atomistic modeling technique and to compare simulation results with experimental observations. Morphological structures of triblock copolymers with complex architecture are predicted and micellization behavior of amphiphilic block copolymers is systematically analyzed by using coarse-grained modeling methods. |
| 저자 | 조원호 |
| 소속 | 서울대 |
| 키워드 | |
