CRC would like to acknowledge and congratulate our poster session winners from our recent Advancing Research through Computing symposium! Two winners were selected from more than 20 submissions. Each winner received a $500 travel stipend. More information about each winner below.
Bio: I received my B.S. in Chemical Engineering from University of Nebraska-Lincoln, followed by a year of process engineering work experience at Cargill in Nebraska before coming to the University of Pittsburgh to work on my PhD. I am pursing my PhD in the Department of Chemical Engineering at the University of Pittsburgh under the direction of Prof. Giannis Mpourmpakis. My primary focus is on the stability and synthesis of colloidal “magic-number” nanoclusters, while I am have on several side-projects on topics ranging from kidney stone growth modifiers to catalytic applications of nanomaterials.
Poster Title: “Stability and Prediction of Thiolated Metal Nanoclusters”
Poster Abstract: Thiolate-protected metal nanoclusters (NCs) of the form Mn(SR)m, exhibiting “magic numbers” in their stability, and several of their corresponding atomically-precise structures have been identified. These NCs show promising applications in fields such as drug delivery, bio-imaging, and catalysis. However, understanding what drives NC stability remains limited. Herein we introduce a first-principles derived structure-stability model of thiolate-protected NCs that rationalizes their experimental stability. Utilizing this model we report the successful reproduction of a known NC core structure, taking a step towards a general methodology for NCs structure prediction. Ultimately, our model aids in accelerating the discovery of atomically precise, highly-stable, colloidal NCs.
Bio: I received my B.S. in Chemical Engineering from The Ohio State University, where I did undergraduate research in the organic synthesis lab of Dr. Noel Paul. I am currently working toward my PhD at University of Pittsburgh under the guidance of Dr. J. Karl Johnson. My areas of study include plasmonic properties of non-noble metal nanoparticles, and the application of quantum chemistry methods to the design of metal-organic frameworks.
Poster Title: Hybrid Stratified MOF-Plasmonic Nanoparticle Materials for Detection and Destruction of Chemical Agents
Abstract: There is a pressing need for methods capable of rapidly detecting and destroying chemical warfare agents. We seek to develop a detailed understanding of the fundamental properties of multifunctional plasmonic hybrid nanomaterials for sorption, transport, photodetection, and photocatalytic degradation of target chemical species. We use continuum models to predict extinction spectra of CuSe nanoparticles, quantum mechanical methods to identify promising functional groups to bind target species in metal-organic frameworks (MOFs), and Monte Carlo methods to perform pure fluid adsorption isotherms in candidate MOFs. We have accurately predicted the extinction spectra of noble metal nanoparticles. Initial ab initio calculations have been used to identify functional groups capable of binding target chemical warfare agent simulants. We have calculated isotherms of small gas molecules in MOFs and compared our results with experiments, as a step toward computing isotherms of chemical warfare agent simulants.