2024 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.
Christopher Muhich, Arizona State University
Sukrit Mukhopadhyay, The Dow Chemical Company

Presentations

08:00 AM

(54a) Accelerating Polymer Design with Targeted Properties Using Machine Learning and Physics-Based Models
Alex Chew, Mohammad Atif Faiz Afzal, Anand Chandrasekaran, Jan Henk Kamps, Ramakrishnan Vaidyanathan

08:30 AM

(54b) Modeling LLDPE Resins in Multilayer Film Heat-Sealing with Slip-Link Model
Marat Andreev, Jeffrey D. Weinhold, Jonathan Moore, Gregory Rutledge

08:50 AM

(54c) Toward Cryogenic Membrane Gas Separations: Insights from Molecular Simulation and Statistical Mechanics
Cristel Carolina Brindis Flores, Walter Chapman

09:10 AM

(54d) Exploring Gas Diffusion in Carbon Monoxide Dehydrogenase/Acetyl-CoA Synthase (CODH/ACS) Enzyme Complex Using Molecular Simulations.
Suman Samantray, Bojana Ginovska-Pangovska, Simone Raugei

09:30 AM

(54e) Investigation of Pd-Based Alloy Membranes for Hydrogen Separation: An Application of a Universal Neural Network Potential
Taku Watanabe, Akihiro Nagoya

09:50 AM

(54f) Understanding Thermodynamics of the Cytochrome P450 Enzymatic Cycle for Ionic Liquid Biodegradation
Sudip Kumar Das, Jindal Shah

10:10 AM

(54g) Unsupervised Clustering of Existing Simulation Studies on Asphaltene Aggregation
Felipe Perez, Azeezat Ali, Alberto Striolo