Configurational bias Monte Carlo simulation of phase segregation in block copolymer networks

Cross-linked block copolymers are used as adhesives in fiber-reinforced composite material manufactures for automotive applications. Good adhesion between the polymer matrix and fibers in the interphase region is required for the structural integrity of these materials. Experimental evidence indicates that superior adhesion is obtained when phase segregation occurs between the two matrix phase block copolymers. It is therefore desirable to predict the conditions under which phase segregation is expected to occur. Configurational bias Monte Carlo simulations of two-component, trifunctional block copolymer networks were carried out to investigate phase segregation in these materials. The effects of four principal parameters on phase segregation were examined: the weight fractions of the two components, the cross-link length, the connectivity of the network, and the ratio of the square-well interactions. The molecular simulation results confirmed trends observed in laboratory measurements.