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CHBE 565 Seminar, Prof. Arthi Jayaraman, University of Delaware, "Predicting Structure and Thermodynamics in Macromolecular Materials with Specific and Directional Intermolecular Interactions"

Event Type
Chemical & Biomolecular Engineering and International Paper Company
Meeting URL:
Oct 27, 2020   2:00 pm  
Christy Bowser
Originating Calendar
Chemical & Biomolecular Engineering Seminars and Events

In this talk I will highlight our recent work aimed at developing predictive coarse-grained (CG) models for simulating structure and dynamics in materials composed of polymer chemistries that have specific and directional molecular interactions. Computational studies have been tremendously useful in understanding molecular phenomena and guiding synthesis and engineering of new polymers for a wide variety of applications, but their 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. In this talk, I will discuss how we have been using molecular dynamics simulations with these new coarse-grained models for studying polymer nanocomposites, polysaccharides and polypeptides. I will also share how the development of these CG models is enabled by synergistic feedback from concurrent/past experimental work.

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