PIs: Srinivas Rangarajan and Israel Wachs
University: Lehigh University
Industry partner: Siemens Industry, Inc.
This research aims at developing mechanistic reactor-level models of catalytic systems using ab initio and high resolution spatially and temporally resolved data from novel experimental systems (compact profile reactors and modulation excitation spectroscopy). While spatial profiling and dynamic studies have been separately reported in heterogeneous catalysis literature, such spatiotemporal data have never been both collected for the same system. Therefore, new tools are needed to extract information from them. We propose to deploy gPROMS, a modeling suite developed by Siemens Inc. with extensive built-in capabilities for detailed modeling of catalytic packed-bed reactors and parameter estimation. This suite will build models mimicking our experimental systems and subsequently allow us to learn the underlying kinetic parameters from collected experimental data.