WHAT DID THE 2010 EARLY CAREER AWARD ALLOW YOU TO DO?
Polymer nanocomposites, a class of soft materials comprised of polymers with nanoscale additives, are used widely in automotive parts (e.g., tires, car bumpers), membranes for separations/filtration, and cutting-edge electronic devices.
To use polymer nanocomposites in each of these applications, it is important to be able to tailor the nanocomposite structure both at the molecular and macroscale level. Optimization of nanocomposite structure purely through experiments and a trial and error approach would be time consuming and costly. In this regard, computational approaches enable valuable predictions that guide experiments and accelerate innovation around these materials for target applications.
The DOE Office of Science Early Career Award supported our development of new molecular models and computational methods that enabled linking molecular design of polymer nanocomposites to large-scale structures and properties.
Through this funding from DOE, my coworkers and I developed the first-of-its-kind molecular model to simulate conducting polymers at the experimentally relevant length and time scales. Combining these models with dynamics simulations on graphical processing units (GPUs) led to prediction of molecular level design features in conducting polymers and additives. These discoveries can help us design optimal structures for improved organic photovoltaic device efficiency.
In another study, we used an integrated theory and simulation approach to predict new design rules for better dispersion of additives in polymers; increased additive dispersion has been linked to enhanced mechanical properties in polymer nanocomposites.
These molecular models and computational methods are not only guiding experiments but are now being used for computational design of a broad range of soft materials well beyond just polymer nanocomposites.
Arthi Jayaraman is a full professor of Chemical and Biomolecular Engineering and Material Sciences and Engineering in the College of Engineering at the University of Delaware.
SUPPORTING THE DOE SC MISSION:
The Early Career Award program provides financial support that is foundational to young scientists, freeing them to focus on executing their research goals. The development of outstanding scientists early in their careers is of paramount importance to the Department of Energy Office of Science. By investing in the next generation of researchers, the Office of Science champions lifelong careers in discovery science.
For more information, please go to the Early Career Research Program.
THE 2010 PROJECT ABSTRACT:
Theory and Simulation of Tailored Assembly in Rod‐Coil Polymer Nanocomposites
The objective of this research is to use theory and simulations to study tailored assembly within polymer nanocomposites in order to spatially engineer rod‐coil polymer nanocomposites for photovoltaic devices. Theory and molecular simulations will be combined to study the morphology of conjugated rod‐coil block copolymers, a type of polymer that is used in plastic solar cells. The impact that structure of the polymer molecules and the addition of spherical nanoparticles have on bulk and thin film morphology will be investigated with the aim of discovering the fundamental principles needed to tailor the nanocomposite properties. This work could have a significant impact on our understanding of how to design organic solar cells with higher efficiencies.
E. Jankowski, H. S. Marsh, and A. Jayaraman, “Computationally linking molecular features of conjugated polymers and fullerene derivatives to bulk heterojunction morphology.” Macromolecules 46, 5775 (2013). [DOI: 10.1021/ma400724e]
T. B. Martin, K. I. Mongocopai, R. Ashkar, P. Butler, R. Krishnamoorti, and A. Jayaraman, 'Wetting-dewetting and dispersion-aggregation transitions are distinct in mixtures of polymer grafted nanoparticles in chemically dissimilar polymer matrix.” J. Am. Chem. Soc. 137, 10624 (2015). [DOI: 10.1021/jacs.5b05291]
C.E. Estridge and A. Jayaraman, “Diblock copolymer grafted particles as compatibilizers for immiscible binary homopolymer blends.” ACS Macroletters 4, 155 (2015). [DOI: 10.1021/mz500793e]
Additional profiles of the 2010 Early Career Award winners can be found at https://www.energy.gov/science/listings/early-career-program.
The Office of Science is the single largest supporter of basic research in the physical sciences in the United States and is working to address some of the most pressing challenges of our time. For more information, please visit www.energy.gov/science.
Sandra Allen McLean is a Communications Specialist in the Office of Science, firstname.lastname@example.org.