화학공학소재연구정보센터
Macromolecules, Vol.34, No.1, 116-126, 2001
Cell dynamics simulations of microphase separation in block copolymers
Cell dynamics simulations of ordered structures formed in diblock copolymer melts were performed to investigate the effects of simulation parameters on the morphological features and kinetics of ordering from the initial disordered state. We show that sphere, cylinder, lamellar, and bicontinuous structures can all be simulated with an appropriate choice of system parameters. The simulation parameters are related to the expansion parameters in the Landau free energy in the Cahn-Hilliard-Cook equation, of which the cell dynamics equations are a coarse-grained discretization. The extent of segregation is found to increase as the effective diffusion coefficient decreases. It is shown that the magnitude of the long-range repulsive contribution to the free energy has to be defined within certain limits to produce morphologies that resemble those observed experimentally. The formation of ordered structures is found to be quicker, as expected, for deeper quenches, which also produce more strongly segregated structures. Addition of random thermal noise proves to be essential to generate spherical structures, formed in the high-temperature ordered phase region. Thermal noise also acts to increase the ordering kinetics.