(748c) Phase Behavior of Rod-Coil Block Copolymers in the Melt and At Fluid Interfaces
AIChE Annual Meeting
2013
2013 AIChE Annual Meeting
Materials Engineering and Sciences Division
Multiscale Modeling and Characterization of Polymers
Thursday, November 7, 2013 - 4:05pm to 4:25pm
Conjugated rod-coil block copolymers have attracted increasing interest in applications that include photovoltaics and organic electronics due to their novel supramolecular structures. These structures are a result of the coupling of microphase separation and liquid-crystalline ordering. However, due to the complex nature of the interactions between the polymer chains, the theoretical tools used to describe rod-coil block copolymers are not nearly as mature as those used to study flexible block copolymers. In this work, we have employed a multiscale modeling approach that includes atomistic and coarse-grained molecular dynamics as well as highly efficient Monte Carlo simulations to study the phase behavior of rod-coil block copolymers in the bulk phase and the solvent environments. Our Monte Carlo simulations capture the main characteristics of rod-coil block copolymers in the melt while fully incorporating the fluctuations in three dimensions. Our atomistic and coarse-grained modeling are used to determine the self-assembly behavior both in solution and at fluid interfaces, where we find significant differences compared to flexible, coil-coil block copolymers.