From mjwang79 at mit.edu Wed Jun 4 08:52:04 2025 From: mjwang79 at mit.edu (Ian Wang) Date: Wed, 4 Jun 2025 12:52:04 +0000 Subject: [Crib-list] Reminder: Computational Research in Boston and Beyond (CRIBB) seminar - Lauren Chua (MIT) - June 6 Message-ID: Computational Research in Boston and Beyond (CRIBB) seminar Date and time: Friday, June 6, 2025 | 12:00 PM ? 1:00 PM Zoom: https://mit.zoom.us/j/91933017072 Speaker: Lauren Chua (MIT) Title: A Data-Driven Framework for Predicting Frontal Polymerization from Monomer Structure Abstract: While thermoset materials offer excellent performance, such as in renewable energy and aerospace applications, they are energy-intensive to make. Only a limited set of monomer chemistries have been identified as amenable to more energy efficient production via frontal polymerization. To learn the governing design principles and optimize for more sustainable high-performance polymer materials, it is critical to link the non-equilibrium process of front polymerization with a given monomer choice. We developed computational pipelines to learn how molecular structure informs the ability of a monomer resin to undergo energy-efficient manufacturing, specifically through frontal ring opening metathesis polymerization (FROMP). In our virtual automated workflow, we combinatorically enumerate candidate monomers and subsequently calculate key reaction parameters from first principles using density functional theory (DFT). We then integrate atomistic chemical insights into a mechanism-based reaction-diffusion model that simulates front propagations. This approach allows us to detail design rules for monomer choice and predict the suitability of a wide range of monomers for FROMP, purely from computation. Overall, our data-driven framework enables rapid processing and screening of new candidates, providing a foundation for in silico evaluation and discovery of FROMP amenable materials. For information about the Computational Research in Boston and Beyond (CRIBB) seminar, visit... https://math.mit.edu/crib/ Best regards, Ian -------- Ian Wang, he/him Faculty Support Department of Mathematics, MIT Phone: (617)258-6283 Office: 2-372 -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: CRiBB_June_6[22].pdf Type: application/pdf Size: 328121 bytes Desc: CRiBB_June_6[22].pdf URL: