2025 AIChE Annual Meeting

Session: Reaction Chemistry & Engineering I: Catalytic Mechanisms and Computational Methods in Reaction Chemistry and Engineering

This session aims to present reaction engineering papers focused on (1) reaction mechanism and kinetics, (2) reaction analysis and monitoring, (3) catalytic reactions, (4) multiphase and new reactor technology.

Chair

Jun Hee Jang, Rowan University

Co-Chair

Pavel Kots, University of Delaware

Presentations

03:30 PM

(8a) Unraveling the Oxidation of 1,1-Dimethoxyethane: A Combined Experimental and Kinetic Modeling Study
Gilles Dossche, Kevin De Ras, Samuel Hartness, Nicholas S. Dewey, Solmaz Nadiri, Ravi X. Fernandes, Brandon Rotavera, Maarten K. Sabbe, Kevin Van Geem

03:48 PM

(8b) Understanding (Stereo)-Selectivity in the (De)Hydrogenation of N-Heterocyclic Liquid Hydrogen Carriers over Metal Catalysts
Matthew Edgar, Sara Ahsan, Genevieve Ansay, Ryan Lauer, Grace Zhang, Siddarth Krishna

04:06 PM

(8c) Promotional Effects of CO2 on Pd Catalysts for Direct Synthesis of Hydrogen Peroxide
Sucharita Vijayaraghavan, Hung-Ling Yu, Adam J. Senko, Nishchay Rathi, Ayman M. Karim, David W. Flaherty

04:24 PM

(8d) Mechanistic Kinetic Modeling Using the Method of Moments: Quantifying the Pyrolysis of Common Plastics
Alexander Best, Aswathy K. Raghu, Linda Broadbelt, Paulami Majumdar

04:42 PM

(8e) Unravelling the Role of Reaction Environment at the Metal-Reactant Interface for the Targeted Reduction of Aldehydes to Alcohols
Neeru Chaudhary, Alyssa Hensley, Zhenwei Wu, Ya-Huei (Cathy) Chin, Jean-Sabin McEwen

05:00 PM

(8f) Reactive Molecular Dynamics Study of the Oxidation Behavior of Copper Nanoparticles
Marco Ferrari, Anders Hellman, Henrik Ström

05:18 PM

(8g) Polyoxymethylene-Pyrolysis Models from Experiments and Reactive Molecular Dynamics
Adam Dumas, Tim Mallo, Phillip Westmoreland

05:36 PM

(8h) A Comprehensive DFT-Kmc Approach to Investigate Reaction Kinetics of Heterogeneous Catalytic Reactions
Chi-Ho Lee, Silabrata Pahari, Joseph Kwon