Conferences, Workshops, Lectures (archive)

Prof. Tyrel M. McQueen (Johns Hopkins University) - New Frontiers of Materials Discovery

Abstract: Chemistry is all about understanding and controlling the properties of matter -- Where are the electrons? How do particular arrangements of atoms and bonds result in the zoo of behaviors known in matter? What new properties can be created by arranging atoms in unnatural configurations? Today, there are about 50 million known chemical compounds. Where and how will the next billion be discovered, and what new properties will they have [1]? In this talk, I will highlight the progress being made to address these questions, with a particular emphasis on the confluence of quantum materials, quantum information science, and data science. Examples will include our forays into closed loop coupling of human experiment and AI/ML prediction for superconductor discovery [2,3], the creation of approaches for the systematic design of complex materials [4], and the importance of advancing old and new materials synthesis methods [5,6]. As time permits, I will highlight how these methods come together to enable discovery of new chemistry, and new physics, and provide my perspective on the future of materials design, synthesis, and discovery. 1. https://dx.doi.org/10.1021/acs.accounts.8b00382 2. https://doi.org/10.1038/s41524-023-01131-3 3. https://openreview.net/forum?id=SfEsK3O2KT 4. https://doi.org/10.1021/jacs.4c08941 5. https://doi.org/10.1021/acs.chemmater.3c03077 6. https://doi.org/10.1038/s41535-022-00527-6 [more]

Self-assembly models for crystal growth and phase transitions

How can we make new materials and better understand how their underlying structures form? The direct observation of crystal growth and transitions remains supremely challenging, but gaining insight into these fundamental processes is central to our quest of creating materials in a rational and targeted way, connecting structure to functionality. We build self-assembly models, study how they react to perturbations on the particle and system levels, and investigate their impact on crystal growth and transformation pathways. We use simple coarse-grained models to gain systematic insights into the phenomena that lead to the crystallization of complex crystal structures, partial disorder, or magic-size assemblies, allowing us to derive the essential principles that govern the formation of materials' structures. Our goal is to use these insights to find ways to tailor crystallization pathways and to create new functional materials. Our work promises to establish new pathways to materials design through simulations, which explicitly incorporate and explore phase transformation kinetics. [more]
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