2025 AIChE Annual Meeting

Session: Industrial Applications of Computational Chemistry and Molecular Simulation

Industrial Applications of Computational Chemistry and Molecular Simulation

Chair

Steven G. Arturo, The Dow Chemical Company

Co-Chairs

Mayank Agrawal, Brown University
Andrea Browning, Schrodinger, Inc.
Sukrit Mukhopadhyay, The Dow Chemical Company
Christopher L. Muhich, University of Colorado at Boulder

Presentations

02:30 PM

(708a) Mechanistic Insights into Oxidative Degradation of Benzylamine-Based Sorbents for Direct Air Capture of CO2
Sriteja Mantha, Daniil Kitchaev, Julian Steinbrecher, Philipp Nolte, Ulrike Mock

02:50 PM

(708c) Ammonia Adsorption in Pure-Silica Zeolites at High Temperatures and Pressures
Prerna Prerna, Nayeon Kang, Juan Muñoz-Senmache, Zihao Rei Gao, Cristian Aristizabal-González, Jesse Prelesnik, Hsiao-Feng Liu, Arturo Hernández-Maldonado, Michael Tsapatsis, J. Ilja Siepmann

03:10 PM

(708d) Computational Insights into Polyurethane Acidolysis: DFT-Based Reactivity Predictions with Monocarboxylic Acids
Kelsey Richardson, Madeleine Davis, Zachary Westman, Alan Stottlemyer, Christopher Letko, Nasim Hooshyar, Vojtech Vlcek, Mahdi Abu-Omar, Phillip Christopher

03:30 PM

(708e) Powering a Green Future: Accelerating Hydrogen Technologies with Machine Learning and Computational Modeling
Lourdes F. Vega, Seba Alareeqi, Yuting Li, Daniel Bahamon, Maryam Khaleel, Nirpendra Singh, Marcelo Lozada-Hidalgo

03:50 PM

(708f) Prediction of Tar Reaction Production Distribution from Gibbs Free Energy Minimization
Wei Shi, Ping Wang, Mehrdad Shahnam

04:10 PM

(708g) Impact of Glycan Architecture on IgG1 Fc-CD16a Binding: Insights from All-Atom Simulations
Natesan Mani, Alla Polozova, Srirupa Chakraborty

04:30 PM

(708h) AI-Driven Computational Workflow for Real-World Applications in Molecular and Materials Design with Matlab
Hossein Jooya, Aycan Hacioglu