Department of Chemistry and Chemical Theory Center, University of Minnesota
Friday, February 21, 2020, 3:00–4:00 PM
Building 101, Lecture Room A
Friday, February 21, 2020, 1:00–2:00 PM
Building 1, Room 4072
This talk will be broadcast on-line using BlueJeans. Contact acmdseminar [at] nist.gov for details.
Host: Tony Kearsley
Abstract: Modeling and simulation are essential to accelerate the scale-up of advanced materials which have the potential to separate chemical mixtures with unprecedented efficiencies. In the first portion of this work, Monte Carlo molecular simulations of liquid-phase adsorption equilibria onto all-silica zeolite crystals, found to exhibit good agreement with experiments, allow for understanding of adsorption equilibria on a molecular level and enable the development of a combined approach for the calculation of liquid-phase adsorption equilibria from experimental measurements. In the second portion of this work, process simulations for gas separation through a spiral-wound membrane, found to agree well with experiments on an industrial module separating air, identify important scale-up design rules and allow for a techno-economic analysis for the separation of propane/propylene mixtures.
Bio: Robert DeJaco received a BS in Chemical Engineering from the University of Kentucky in 2014, and a PhD in Chemical Engineering from University of Minnesota in December of 2019. During graduate school, under the advisement and supervision of Ilja Siepmann and Michael Tsapatsis, he performed molecular simulations and process simulations of chemical separations with advanced materials. He is currently a Postdoctoral Research Associate in the Department of Chemistry and Chemical Theory Center at University of Minnesota, but lives in Washington, DC. His current research interests involve the development of high-fidelity, predictive models for industrial-scale membrane separations and their implementation in open-source software.
Note: Visitors from outside NIST must contact Cathy Graham; (301) 975-3800; at least 24 hours in advance.