Abstract: Lately, the research and development on the conjugated polymers continue to emerge due to their great potentials for a wide range of optoelectronic and electronic applications, such as organic light emitting diodes (OLEDs), organic field-effect transistors (OFETs), and solar cell devices. By introducing one stimuli-responsive (pH, temperature, and light) coiled-like polymer into the conjugated rod-like polymer, the formed rod-coil block copolymers have been proposed as a potential material used in the newly optoelectronic devices. This is mainly attributed to the fact that various self-assembling morphologies as well as the corresponding optoelectronic properties can be induced by varying the environment. Most of the research has mainly focused on the rod-coil diblock and triblock copolymers with only one conjugated and one coiled component. There have been very few studies on the rod-based copolymers with three different components. In fact, copolymers with three different components exhibit a much richer variety of morphologies than those with two components. Moreover, star architecture of coiled ABC triblock copolymers can form quite unique and more diverse morphologies than the linear architecture. To our knowledge, there have been a few experimental studies on the linear but not on the star architecture of A-rod/B-coil/C-coil copolymers. Herein, we propose a theoretical study to explore the molecular conformation, self-assembling behavior, and optoelectronic properties of PF(P3HT)-PNIPAAM (PDMAEMA)-PNMA(PEO) triblock copolymers with two different linear and star architectures. In particular, molecular dynamics simulation and quantum mechanics methods are utilized. This research will be the first theoretical study to address the correlation between the self-assembling morphology types and optoelectronic properties in the conjugated-based stimuli-responsive block copolymers with three components. Through this series of quantum to atomistic to mesoscale simulation studies, we should provide remarkable insights to bridge the correlation between two important categories of self-assembling structures and optoelectronic properties.
smart responsive rod-coil triblock copolymers
molecular dynamics simulations