2024 AIChE Annual Meeting

Session: Industrial Applications of Computational Chemistry and Molecular Simulation

Industrial Applications of Computational Chemistry and Molecular Simulation

Chair

Arturo, S. G., The Dow Chemical Company

Co-Chairs

Agrawal, M., Brown University
Browning, A., Schrodinger, Inc.
Muhich, C., Arizona State University
Mukhopadhyay, S., The Dow Chemical Company

Presentations

08:00 AM

(54a) Accelerating Polymer Design with Targeted Properties Using Machine Learning and Physics-Based Models
Chew, A., Afzal, M. A. F., Chandrasekaran, A., Kamps, J. H., Vaidyanathan, R.

08:30 AM

(54b) Modeling LLDPE Resins in Multilayer Film Heat-Sealing with Slip-Link Model
Andreev, M., Weinhold, J. D., Moore, J., Rutledge, G.

08:50 AM

(54c) Toward Cryogenic Membrane Gas Separations: Insights from Molecular Simulation and Statistical Mechanics
Brindis Flores, C. C., Chapman, W.

09:10 AM

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

09:30 AM

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

09:50 AM

(54f) Understanding Thermodynamics of the Cytochrome P450 Enzymatic Cycle for Ionic Liquid Biodegradation
Das, S. K., Shah, J.

10:10 AM

(54g) Unsupervised Clustering of Existing Simulation Studies on Asphaltene Aggregation
Perez, F., Ali, A., Striolo, A.