Oxygen Chemistry in Polymer Fouling: Insights from Multiphase Detailed Kinetic Modeling

This contains supporting information for our paper: Pang, H. W., Dong, X., & Green, W. H. (2023) Oxygen Chemistry in Polymer Fouling: Insights from Multiphase Detailed Kinetic Modeling. Industrial & Engineering Chemistry Research. https://pubs.acs.org/doi/epdf/10.1021/acs.iecr.3c03730. It includes the following files Aspen.zip: containing an Aspen Plus backup file for the separation train model, and an Excel file containing the temperature, pressure, compositions, etc. QM_calculations.tar.gz: containing all the Gaussian calculation output files for both transition states (TSs) and nonTSs, scripts used to aid these calculations, and the thermochemistry and rates in the format of RMG libraries. It integrates calculations from our prior work and this work for easy access. trace_oxygen_perturbed_20230718.tar.gz.part[xx]: containing all the output files for trace-oxygen perturbed fouling model, including the simulation profiles and rate of productions for vapor-liquid systems and for film growth, and test runs to determine appropriate discretization size. The mechanism files, codes used to construct the mechanism, simulate the mechanism, and analyze the results can be found at our GitHub Repository https://github.com/hwpang/PolymerFoulingModeling.