文档介绍：Molecular Simulation Approaches for Multiphase Polymer
Systems
Won Ho Jo, Jae Shick Yang
anic Materials Research Center and Department of Fiber and Polymer
Science, Seoul National University, Seoul 151-742, Korea
e-mail: ******@
Computer simulation has recently attracted much attention from both academia and indus-
try because it provides much useful information on polymers, particularly multiphase pol-
ymer systems, which are not easily obtained by experiment. puter simulation ap-
proaches for multiphase polymer systems may be classified into three modeling methods
according to their levels of approximation, ., atomistic, coarse-grained, and atomistic-
continuum modeling. In this article the three methods are applied to miscibility of polymer
blends, compatibilizing effect of block copolymers, and mechanical properties of semicrys-
talline polymers, respectively, and their results pared with experimental ones.
Keywords. Molecular simulation, Monte Carlo simulation, Block copolymer, Semicrystalline
polymer
1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2
2 Miscibility of Polymer Blends . . . . . . . . . . . . . . . . . . . . . . 3
Theoretical Background . . . . . . . . . . . . . . . . . . . . . . . . . 4
Copolymer Blend Theory . . . . . . . . . . . . . . . . . . . . . . . . . 4
Lattice Fluid Theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5
Model and Simulation. . . . . . . . . . . . . . . . . . . . . . . . . . . 7
Results and Discussion . . . . . . . . . . . . . . . . . . . . . . . . . . 9
Homopolymer/Copolymer Blends. . . . . . . . . . . . . . . . . . . . 9
Homopolymer/Homopolymer Blends. . . . . . . . . . . . . . . . . . 12
3 Block Copolymer as patibilizer . . . . . . . . . . . . . . . . . 18
Simulation Methods . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19
Results and Discussion . . . . . . . . . . . . . . . . . .