Statistical Thermodynamics & Molecular Simulations (STMS) Seminar Series: Prof. Betül Uralcan (Boğaziçi) and Dr. Nitant Gupta (Delaware)
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. Since early 2020, the coronavirus pandemic has disrupted many large in-person scientific gatherings, including conferences and department seminars. 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 can either be nominated by their advisors or can self-nominate themselves by sending a CV to the organizers. During 2022 we expect to hold two seminar per month, and the events will take place in the last two Fridays of each month, from 10:45 AM-12:00 PM Eastern Standard Time (EST):
This event's talks:
Charge storage in nanopores is a complex function of micropore structure and solvation characteristics
Prof. Betül Uralcan (Boğaziçi University)
Abstract: Electrical double layer capacitors (EDLCs) store energy in the form of electrical charges at the interface between an electrolyte and a high surface area electrode. As their energy storage mechanism relies on physical interactions, EDLCs have high power densities with millions of charge-discharge cycles, unlike batteries which are often limited by slow charge and mass transfer kinetics. Despite these advantages, widespread adoption of EDLCs has been restricted due to their limited energy density. Optimizing the energy storage performance of EDLCs is thus desirable to promote their competitiveness in energy storage applications, and is linked to rationally optimizing the key descriptors that affect energy storage performance metrics. In this talk, I will present molecular dynamics simulations of EDLCs using a library of ordered and disordered carbon electrode materials to establish the influence of pore topology and electrolyte properties on energy storage performance. These findings will provide novel insights on the combined effect of micropore structure and solvation properties on charging kinetics and equilibrium behavior. I will then discuss how data-driven methods can be used to predict characteristic charging time and capacitance from initial charging data.
Speaker Bio: Betül Uralcan is an Assistant Professor in the Department of Chemical Engineering and a Fellow of Polymer Research Institute at Boğaziçi University. She received her B.S. in Chemical Engineering in 2013 from Boğaziçi University, and Ph.D. in Chemical Engineering from Princeton University in 2019 under the supervision of Pablo G. Debenedetti. Uralcan’s group currently conducts fundamental computational and theoretical research on the structure and dynamics of condensed matter, focusing on systems relevant to emerging problems in biotechnology and energy science.
Computational approaches to model anisotropic structure of soft materials for small angle scattering and structural color applications
Dr. Nitant Gupta (University of Delaware)
Abstract: Structural anisotropy in synthetic or biological soft materials is commonly seen either due to anisotropy in the building blocks (e.g., for liquid crystals) or after being processed (e.g., extrusion). Characterization of structural anisotropy can aid in understanding their structure-property relationships. By generating computational structures with well-defined structural parameters, a streamlined process for computing their properties through physics-based methods can be created to compare them to experiments and be implemented further into data-driven computational approaches for soft materials. In this talk, I will discuss our recent CASGAP (Computational Approach for Structure Generation of Anisotropic Particles) method, which can generate a three-dimensional real space structure of anisotropic building blocks based on desirable statistical properties of their shapes, sizes, and orientations. The statistical properties are implemented from well-defined probability distributions or through spatial fields with controllable correlation length-scales. I will further demonstrate the use of this method to analyze small angle scattering profiles and to explore the phenomenon of structural color.
Speaker Bio: Nitant Gupta obtained his PhD in Materials Science and Nanoengineering from Rice University working with Prof. Boris Yakobson on theoretical and computational approaches to understand the growth and nanomechanics of low dimensional materials. Presently, he is a Postdoctoral Researcher in Chemical Engineering at the University of Delaware working with Prof. Arthi Jayaraman on developing computational approaches to establish structure property relationships in soft materials and to model anisotropic structure from small angle scattering measurements. Nitant is interested in pursuing tenure track positions in Materials Science/Chemical Engineering where he wants to develop theoretical and computational approaches that will help in the upscaling of nanoengineered materials with well-defined structure-property relationships, especially high specific strength for structural applications, drawing inspiration from his research experiences in the science of nanomaterials (during PhD) and polymeric soft materials (during postdoc).