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<p class="MsoNormal"><b><span style="font-size:18.0pt;color:#215F9A">Computational Research in Boston and Beyond (CRIBB) seminar</span></b><span style="font-size:10.0pt;color:#212121"><o:p></o:p></span></p>
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<b><span style="font-size:11.0pt;color:#212121">Date and time</span></b><span style="font-size:11.0pt;color:#212121">: Friday, June 6, 2025 <span class="apple-converted-space"> </span></span><span style="color:#212121">| </span><span style="font-size:11.0pt;color:#212121">12:00
PM – 1:00 PM</span><span style="font-size:10.0pt;color:#212121"><o:p></o:p></span></p>
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<b><span style="font-size:11.0pt;color:#212121">Zoom</span></b><span style="font-size:11.0pt;color:#212121">:<span class="apple-converted-space"> </span><a href="https://mit.zoom.us/j/91933017072" title="https://mit.zoom.us/j/91933017072"><span style="font-size:12.0pt;color:#96607D">https://mit.zoom.us/j/91933017072</span></a></span><span style="font-size:10.0pt;color:#212121"><o:p></o:p></span></p>
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<span style="font-size:5.0pt;color:#212121"> </span><b><span style="font-size:11.0pt;color:#212121">Speaker</span></b><span style="font-size:11.0pt;color:#212121">: Lauren Chua<span class="apple-converted-space"> </span><i>(MIT)</i></span><span style="font-size:10.0pt;color:#212121"><o:p></o:p></span></p>
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<b><span style="font-size:11.0pt;color:#212121">Title</span></b><span style="font-size:11.0pt;color:#212121">:<span class="apple-converted-space"> </span><span class="grame">A Data-Driven Framework for Predicting Frontal Polymerization from Monomer Structure</span></span><span style="font-size:10.0pt;color:#212121"><o:p></o:p></span></p>
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<b><span style="font-size:11.0pt;color:#212121">Abstract</span></b><span style="font-size:11.0pt;color:#212121">:<span class="apple-converted-space"> </span></span><span style="font-size:10.0pt;color:#212121"><o:p></o:p></span></p>
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<span style="font-size:11.0pt;color:#212121">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<span class="apple-converted-space"> </span><i>in silico</i><span class="apple-converted-space"> </span>evaluation and discovery of FROMP amenable materials.</span><span style="font-size:5.0pt;color:#212121"> </span><span style="font-size:10.0pt;color:#212121"><o:p></o:p></span></p>
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<span style="font-size:11.0pt;color:#212121">For information about the<span class="apple-converted-space"> </span><b>Computational Research in Boston and Beyond (CRIBB) seminar</b>, visit...</span><span class="apple-converted-space"><span style="color:#212121"> </span></span><span style="font-size:11.0pt;color:#212121"><a href="https://math.mit.edu/crib/" title="https://math.mit.edu/crib/"><span style="font-size:12.0pt;color:#96607D">https://math.mit.edu/crib/</span></a></span><span style="font-size:10.0pt;color:#212121"><o:p></o:p></span></p>
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<span style="font-size:11.0pt;color:#212121">Best regards,</span><span style="font-size:10.0pt;color:#212121"><o:p></o:p></span></p>
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<span style="font-size:11.0pt;color:#212121">Ian </span><span style="font-size:10.0pt;color:#212121"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:none">--------<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:none">Ian Wang, he/him<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:none">Faculty Support<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black;mso-ligatures:none">Department of Mathematics, MIT<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:none">Phone: (617)258-6283<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;mso-ligatures:none">Office: 2-372<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ligatures:none"><o:p> </o:p></span></p>
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