Statistical Thermodynamics & Molecular Simulations (STMS) Seminar Series
These seminar series are aimed at providing a virtual platform for sharing scientific research in the area of statistical mechanics, molecular simulations, and computational materials science. In recent months, the coronavirus pandemic has stopped all large in-person scientific gatherings, including conferences and department seminars, and it is not clear that the situation will improve any time soon. STMS is aimed at filling this gap, and provide a venue for dissemination of research findings and exchange of ideas in the age of COVID. This model is being currently used by several other scientific communities, and can potentially continue even beyond the pandemic if successful.
Each seminar will be a 60-minute event and will comprise of a long-form (30-minute) talk by a principal investigator or a senior research scientists from academia or industry and a short-form (15-minute) presentation by a graduate student or a postdoc. The remainder of the event will be dedicated to Q&A (10 minutes for the PI, 5 minutes for the student/postdoc). Long-form speakers will be chosen by the STMS Organizing Committee, while we encourage suggestions from the community at large. Student and postdoctoral speakers, however, need to be nominated by their advisors. Seminars will take place on Fridays, from 11 AM-12 PM. During 2021, we expect to hold two seminar per month, at the last two Fridays of each month.This event's talks:
Colloidal nanocrystal gels from thermodynamic principles
Prof. Thomas M. Truskett (University of Texas, Austin)
Abstract: Gels assembled from solvent-dispersed nanocrystals are of interest for functional materials because they promise the opportunity to retain distinctive properties of individual nanocrystals combined with tunable, structure-dependent collective behavior. In this talk, I discuss how equilibrium considerations can help to guide assembly of nanocrystal gels with properties controlled microscopically by design of a molecular mediator and macroscopically via its concentration. This mode of control is compelling because it decouples nanocrystal synthesis and functionalization from the design of interactions that drive assembly.
Speaker Bio: Thomas M. Truskett is the Dick Rothwell Endowed Chair in Chemical Engineering at The University of Texas at Austin. His research group uses statistical mechanics to study soft matter. Previously, he pursued postdoctoral studies at the University of California San Francisco. He holds a B.S. degree from the University of Texas at Austin and M.A. and Ph.D. degrees from Princeton University, all in chemical engineering.
Stability and Molecular Pathways to the Formation of Spin Defects in Quantum Materials
Dr. Elizabeth Lee (University of Chicago)
Abstract: : Spin defects or defects in solids with isolated electron spins are emerging platforms for quantum technologies, such as quantum computing, sensing, and communication. Their synthesis, however, presents considerable challenges, and the mechanisms responsible for their generation or annihilation are poorly understood. In this talk, I will elucidate the processes of spin defect formation for a key qubit candidate—the divacancy complex in SiC—by combining neural network-based enhanced sampling techniques with atomistic models and density functional theory calculations. I will show that divacancy formation is governed by the interplay of thermally-induced monovacancy destabilization and the mobilization of individual defects. The predicted temperature-dependent behavior of vacancy defects agrees well with recent annealing experiments and photoluminescence measurements. I will also present new spin defects consisting of antisite-vacancy complexes identified from dynamical simulations and their electronic properties. The detailed view of the mechanisms that underpin the formation and dynamics of spin defects presented here may facilitate the realization of qubits in an industrially relevant material.
Speaker Bio: Liza Lee received her Ph.D. and master’s degree in chemical engineering from the Massachusetts Institute of Technology and bachelor’s degrees in chemistry and chemical engineering from Johns Hopkins University. As an NSF graduate research fellow, she worked with Professors William Tisdale and Adam Willard in the Departments of Chemical Engineering and Chemistry, respectively. Her Ph.D. thesis focused on developing new computational techniques to simulate energy transport processes at the nanoscale in materials, such as quantum dots and conjugated polymers, for designing next-generation photovoltaics and LEDs. She is currently a postdoctoral scholar at the University of Chicago, working with Professors Giulia Galli and Juan de Pablo at the Pritzker School of Molecular Engineering. Her research addresses challenges in uncovering how chemical reactivity and structural changes at the microscopic level impact the overall electronic properties of materials by developing and applying computational techniques at the intersection of quantum and statistical mechanics.