University of Delaware
Wednesday, November 20, 2019
Abstract: Recent work in my research group has been aimed at developing predictive coarse-grained (CG) models for investigating structure and dynamics in soft materials with chemistries that have specific and directional molecular interactions. Although computational studies have been tremendously useful in understanding molecular phenomena and guiding synthesis and engineering of new polymers for a wide variety of applications, the inability to capture small scale specific and directional interactions (e.g., hydrogen bonds) alongside macromolecular length and time scales represents a key limitation of most polymer simulation studies to date. We address this limitation by developing coarse-grained models that capture the anisotropic, directional and specific interactions (e.g., hydrogen bonding interaction) governing the structure and thermodynamics in many polymer systems of interest. We have been using molecular dynamics simulations with these new coarse-grained models for studies of biomaterials and polymer nanocomposites. In this talk, I will discuss a few examples of how the development of these CG models is enabled by synergistic feedback from concurrent/past experiments which I will highlight alongside the computational results from my group.
Bio-Sketch: 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 till 2014. In August 2014 she joined the faculty at the University of Delaware as Associate professor of Chemical and Biomolecular Engineering with a joint appointment in Materials Science and Engineering. As of September 2019, she holds the position of Full Professor in the Departments of Chemical and Biomolecular Engineering and Materials Science and 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. 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.