Current Paradigms in Computational Materials Design for Structural Nanocomposites
Prof. Sinan Keten
Northwestern University

When: December 6th, 2018, 6:00 pm – 8:30 pm
Computer Aided Technology (CATI)
165 N. Arlington Heights Road Suite 101
Buffalo Grove, IL 60089

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Natural structural (load-bearing) polymeric composites such as nacre, bone and wood defy “rule of mixtures” relationships by clever molecular designs employing high aspect ratio nanoparticles as building blocks. Achieving similar properties in man-made materials requires a deep understanding of what’s happening at nanoscale interfaces and material phases, which makes their design challenging with standard top-down approaches. In this talk, I will present and overview of the state of the art in the bottom-up design of load-bearing nanocomposites, touching upon new advances enabled by molecular and multi-scale simulations, machine learning tools, as well as bioinspiration. I will begin by discussing coarse-grained molecular dynamics simulation frameworks we developed to better understand and utilize physical phenomena occurring at nanoscale interfaces in novel polymer nanocomposites. As a case study, investigations on thin films and nanocomposites made from renewable cellulose nanocrystals (CNCs) will be presented. Our theory and simulation-based inquiries into three complementary strategies for improving mechanical properties will be discussed. First, I will present analyses that explain how binary mixtures of nanocrystal lengths, and microstructural features such as helicoidal lay-up of nanofibers yield all-cellulosic nanocomposites with strength and toughness comparable to mineralized biomaterials. Second, I will discuss an efficient, molecular simulation informed metamodeling framework for predicting the mechanical response of nanocomposites, where we achieved Pareto optimality between stiffness and toughness while overcoming dispersion issues. I will conclude with an outlook on how classical mechanical engineering principles could potentially be utilized at the nanoscale to create materials with new dynamic features.

6:00 pm to 6:30 pm Registration, Networking and Refreshments
6:30 pm to 7:00 pm Light Meal
7:00 pm to 8:00 pm Presentation
8:00 to 8:30 Questions & Adjournment

Sponsored by Computer Aided Technology (CATI)

Cost $5.00

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Last modified:  January 10, 2019