Multiscale Simulation of Chemical Reactions and Reactors: Combinatorial Complexity, Uncertainty, and Emergent Behavior
Dr. Dion Vlachos
Department of Chemical and Biomolecular Engineering,
Center for Catalytic Science and Technology, and
Catalysis Center for Energy Innovation,
University of Delaware, Newark
ICI Distinguished Lecture Part 2
10:00am - October 24, 2014
ETLC 2nd floor Solarium
Host: Dr. Vinay Prasad
Abstract:
In this talk, multiscale simulation will briefly be introduced as an enabling technology that bridges the gap between scales. A specific application of multiscale simulation is the prediction of macroscopic behavior from first principles. A more impactful avenue of research is how one could use multiscale modeling in reverse engineering for predicting new materials. We will demonstrate how descriptor-based modeling can enable such a search of novel materials and assess this framework with experiments. One outstanding question is how reliable and robust are model predictions in comparing to data and our quest for searching new materials. We will present a new formalism of uncertainty quantification that addresses this problem. We will demonstrate this methodology for the specific examples of ammonia decomposition and ethanol steam reforming on single metals and bimetallic catalysts.
Biography:
Dion Vlachos is the Elizabeth Inez Kelley Professor of Chemical Engineering at the University of Delaware and the Director of the Catalysis Center for Energy Innovation (CCEI), an Energy Frontier Research Center (EFRC) funded by the Department of Energy (DOE).
Dr. Vlachos obtained a five years diploma in Chemical Engineering from the National Technical Univ. of Athens, in Greece, in 1987. He obtained his MS and Ph.D. from the University of Minnesota in 1990 and 1992, respectively, and spent a postdoctoral year at the Army High Performance Computing Research Center, MN, after which he joined UMass as an Assistant Professor. He was promoted to an associate professor at UMass in 1998. He joined the Univ. of Delaware in 2000. He was a Visiting Fellow at Princeton University in the spring of 2000, a visiting faculty at Thomas Jefferson Univ. and Hospital in spring of 2007 and the George Pierce Distinguished Prof. of Chemical Engineering and Materials Science at the Univ. of Minnesota in the fall of 2007.
Dr. Vlachos is the recipient of the R. H. Wilhelm Award in Chemical Reaction Engineering from AIChE, an AAAS Fellow, an ONR Young Investigator Award and a NSF Career Award. He is a member of the American Institute of Chemical Engineers, the American Chemical Society, the Combustion Institute, the Catalysis Society, and SIAM.
His main research thrust is multiscale modeling and simulation along with their application to catalysis, crystal growth, portable microchemical devices for power generation, production of renewable fuels and chemicals, catalyst informatics, detailed and reduced kinetic model development, and process intensification.
He is the corresponding author of more than 300 refereed publications and has given nearly 200 plenary lectures, keynote lectures, and other invited talks. He has served as an executive editor of the Chemical Engineering Science journal and has served or serves on the editorial advisory board of several journals (e.g., ACS Catal., Industrial and Engineering Chemistry Research (I&ECR), Applied Catalysis A: General, The Combustion Institute, The Open Energy and Fuels Journal, the Journal of Nano Energy and Power Research, and J. Chem. Eng. & Proc. Tech.).