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 2020, we expect to hold one seminar per month. The dates and the frequency of seminars for 2021 will be decided soon.
This event's talks:
Modeling-driven innovation and the future integrated energy industry
Prof. Alberto Striolo (University College London)
Abstract: The world sustainable development requires a steady supply of clean, affordable and abundant energy. Recent events, amplified by acute societal awareness, have however shaken the energy industry, leading to a massive impetus for change. The major players have set ambitious sustainable goals, while restructuring their businesses and re-considering both capital and research investments. How will this industrial sector be able to achieve the vast decarbonisation so critical for its survival in these very uncertain times?
These contingencies offer an unprecedented opportunity for multi-scale modelling. While it has been critical for enabling cutting-edge innovations throughout the integrated energy industry in the recent past, it could pave the way for artificial intelligence to apply the circular economy concept within the sector, ultimately leading to sustainable development, public acceptability, and profitable operations.
In this presentation, this concept will be flashed out, building from prior research conducted in various stages of the energy sector, from hydrocarbon production, transport, processing, and carbon sequestration. The role of hydration water in each of the topics considered will be quantified, and eventually used to facilitate machine learning approaches. It will be discussed how the overarching tool of Life Cycle Assessment could offer a suitable language for establishing a transparent dialogue with all stakeholders, which is indispensable to achieve and maintain the social license to operate.
Speaker Bio: Dr Striolo is a Professor of Molecular Thermodynamics at University College London. His fundamental research is inspired by practical industrial and societal needs as summarised by the ‘rerum cognoscere causas’ motto. He has coordinated 2 consortia funded by the Horizon 2020 programme of the European Commission (ShaleXenvironmenT and Science4CleanEnergy) and published >170 articles on topics generally related to the energy sector. He has been elected Fellow of the Royal Society of Chemistry, Fellow of the Institute of Physics, and Fellow of the Institute of Chemical Engineers.
Linker-mediated assembly of nanocrystal gels
Dr. Michael Howard (Princeton University)
ABstract:Inorganic nanocrystals (NCs) exhibit distinctive optical properties that are enhanced in mesoscale structures by coupling between NCs. Low-density gels consisting of percolated, kinetically arrested networks of NCs are particularly promising for realizing reconfigurable materials with tailored properties. Here, I will describe one strategy for controllable, reversible NC gelation using a linker molecule to mediate bonding between NCs. We use a combination of thermodynamic perturbation theory (TPT) and simulations to predict conditions for gelation that are determined macroscopically by the linker concentration and microscopically by the linker size and flexibility. Our simulations show a substantial fraction of linkers are lost to “loop” linking motifs that hinder assembly; we extend TPT to incorporate such motifs and suggest linker designs that reduce their prevalence. The linker properties also impact the assembled NC structure, and combinations of linkers with different properties promise independent tunability of the phase behavior and structure of the NC gel.
Speaker Bio: Michael Howard is a postdoctoral fellow at the University of Texas at Austin. He received a B.S. in Chemical Engineering from Penn State University in 2013 and a Ph.D. in Chemical Engineering from Princeton University in 2018. He was awarded a National Defense Science and Engineering Graduate Fellowship (2013), a National Science Foundation Graduate Research Fellowship (2013), and a Blue Waters Graduate Fellowship (2016) to support his research using multiscale models to study the structure and dynamics of colloid–polymer mixtures out of equilibrium. Michael’s current work focuses on the computational design of reconfigurable nanomaterials and water-treatment membranes as part of the Center for Dynamics and Control of Materials and the Center for Materials for Water and Energy Systems at UT Austin. He will start as an assistant professor of chemical engineering at Auburn University in 2021.