This Phase I CCI will combine experimental and theoretical approaches to understanding the relationships between the molecular, mesoscale and bulk properties of neat conjugated polymers. The CCI team will test the theory that intra- and inter-polymer chain interactions give rise to macroscopic materials properties in predictable and systematic ways. The CCI will focus on the molecular origins of the bulk properties of polythiophene and other conjugated polymers that may be useful in a variety of electronic and photovoltaic applications.
The Center for Molecular Tools for Conjugated Polymer Analysis and Optimization will offer a unique educational and professional training environment by integrating spectroscopy, x-ray diffraction, microscopy, synthesis and theoretical approaches. The Center will also promote the participation of a diverse group of future scientists and engineers.
The Centers for Chemical Innovation (CCI) Program supports research centers that can address major, long-term fundamental chemical research challenges that have a high probability of both producing transformative research and leading to innovation. These Centers will attract broad scientific and public interest by sharing the results of their innovative approach to this challenging question.
was to develop innovative chemistry to control the solid state structures and ultimately, the properties display by conjugated polymers, a class of organic materials with extraordinary potential for applications in plastic electronics and sustainable energy. The relationships between the structures conjugated polymers and their properties has not been fully defined which has limited their use in next-generation technologies such as wearable electronics, distributed sensor networks, lightweight, flexible displays, medical diagnostics, and many other applications. The properties of these materials are often governed by their solid state structures or morphologies, which is ultimately determined by how the chain-like features of the polymers fold and assemble. An ability to chemically tune these materials’ morphologies represents a grand challenge in chemistry with questions that mirror some aspects of the protein-folding challenge in biology. Under support of the NSF CCI program, this important problem was tackled by assembling a collaborative team from the University of Texas at Austin and Columbia University that combined innovative synthesis, characterization, and theoretical methods to develop a molecular-level understanding of the key morphological parameters that underpin the fundamental properties and functions displayed by conjugated polymers. Through these activities, it was determined that the morphologies of polymer chains may be controlled through the selective incorporation of specially designed morphology directing groups or "morphons." Moreover, it was determined interchain stacking interactions found in aggregates may also be controlled through morphon inclusion. To support and guide the aforementioned experimental studies, the atomistic details that define single-chain self-assembly and folding processes were explored using state-of-the art molecular dynamics (MD) calculations, which guided future experiments. In parallel with pursuing the aforementioned research aims, the broader impact activities developed within the Center addressed two major national concerns in scientific research: moving scientific breakthroughs from the laboratory into the mainstream marketplace and increasing the numbers of students pursuing careers in STEM fields, especially among populations that are currently underrepresented. With these goals in mind, the Center developed plans to support integrated research, education and professional activities of involved students and postdocs; recruited students from underrepresented groups to engage in CCI related projects; educated the public on the importance of polymer nanoscience using a range of hands on activities and freely available animations; and aimed to transform breakthroughs stemming from CCI research into valuable innovations.
