Linking Molecular Design to Macroscale Morphology and Function in Macromolecular Soft Materials

Arthi Jayaraman (University of Delaware)

In my research group we develop molecular models, theory and simulation techniques to connect molecular features of macromolecular materials, specifically polymers, to their morphology and macroscopic properties, thereby guiding synthesis and characterization of these materials for various applications in the energy and biomedical fields.
In the first part of my talk I will present our work on polymer functionalized nanoparticles containing polymer nanocomposites. The overarching goal of this work has been to control spatial arrangement of nanoparticles in the polymer matrix (i.e. polymer nanocomposite morphology) so as to engineer materials with target mechanical or optical properties. One way to tailor polymer nanocomposite morphology is by functionalizing nanoparticle surfaces with polymers, and systematically tuning the composition, chemistry, molecular weight and grafting density of these grafted polymers. We have developed an integrated self-consistent approach involving Polymer Reference Interaction Site Model (PRISM) theory and molecular simulations to study polymer grafted nanoparticles in polymer matrix, and to understand the effect of monomer chemistry, monomer sequence, and polydispersity, in the polymer functionalization on the effective interactions, and dispersion/assembly of functionalized nanoparticles in a polymer matrix. In this talk, I will present our recent results obtained using these computational techniques that agree with results from experiments by Prof. R. Krishnamoorti at University of Houston and Dr. P. Butler at NIST (J Am. Chem. Soc. 137 (33), 10624-10631, 2015).
In the second part of this talk I will present highlights of other atomistic and coarse-grained molecular simulation work we have been conducting to design a) polycations for DNA delivery (a collaboration with Prof. T. Emrick at UMass Amherst), b) novel oligonucleic acids (a collaboration with Prof. C. Bowman and Prof. S. Bryant at UColorado Boulder), and c) conjugated oligomers and polymers for organic electronics (a collaboration with Prof. A. Briseno at UMass Amherst).

Biography: Arthi Jayaraman received her B.E (Honors) degree in Chemical Engineering from Birla Institute of Technology and Science, Pilani, India in 2000. She received her Ph.D. in Chemical and Biomolecular Engineering from North Carolina State University in 2006, and from 2006-2008 conducted her postdoctoral research in the department of Materials Science and Engineering at University of Illinois-Urbana Champaign. In August 2008 she joined the faculty of the Department of Chemical and Biological Engineering at University of Colorado at Boulder, and held the position of Patten Assistant Professor. In August 2014 she joined the faculty at the University of Delaware as Associate professor of Chemical and Biomolecular Engineering and Materials Science and Engineering. She has been awarded the Saville Lectureship at Princeton University (2016), the AIChE COMSEF division young investigator award (2013), the ACS PMSE division young investigator recognition (2014), University of Colorado Provost Faculty Achievement Award (2013), Department of Energy (DOE) Early Career Research Award (2010), the University of Colorado outstanding undergraduate teaching award (2011) and graduate teaching award (2014) in Chemical and Biological Engineering. Her research expertise lies in development of theory and simulation techniques and application of these techniques to study polymer functionalized nanoparticles and polymer nanocomposites, and to design macromolecular materials for biomedical applications.

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