2023 AIChE Annual Meeting

Session: Applications of Molecular Modeling to Study Interfacial Phenomena

Chair

Obioma Uche, Rochester Institute of Technology

Co-Chairs

Frederick de Meyer, Totalenergies S.E.

Presentations

08:00 AM

(294a) Molecular Simulations to Understand Adsorption and Transport in Complex Zeolite Nanosheet Membranes for Ammonia/Nitrogen/Hydrogen Separation
Prerna Prerna, Jesse Prelesnik, Roshan Ashokbhai Patel, Michael Tsapatsis, J. Ilja Siepmann

08:15 AM

(294b) Insights into Hydride Formation on Graphene-Supported Metal Nanostructures through a Combined Experimental and Theoretical Approach
Simuck F. Yuk, Walter J. Cesarski, Tyler Komorowski, Barry-John Baxter, Katherine G. Lareau, Francesca Mangione, Sebastien Thomas, Alisan S. Behr, Jeffrey Chin, Rosemary L. Calabro, Stephen F. Bartolucci, Joshua A. Maurer, F. John Burpo, Caspar Yi, Enoch Nagelli

08:30 AM

(294c) Atomistic Simulations of Polymer/Alumina Catalyst Support Interfacial Interactions for Applications in Plastics Upcycling
Ziyue Dong, Erin Dunphy, Michael F. Toney, Kayla G. Sprenger

08:45 AM

(294d) A Molecular Perspective of Wetting and Charging at Polymer Interfaces
Michael Webb, Hang Zhang, Sankaran Sundaresan

09:00 AM

(294e) Understanding the Role of Polymers on the Nucleating Behavior of Water in Dilute Supercooled Solutions Using Molecular Dynamics Simulations
Mangesh Bhendale, Aindrila Indra, Jayant K. Singh

09:15 AM

(294f) Computer-Aided Molecular Design of Heat-Resistant Surfactants Using Classical Density Functional Theory
Zhen-Gang Wang, Sriteja Mantha, Pierre Walker, Yasemin Basdogan

09:30 AM

(294g) Enhanced Stabilization of Cytokines for Nanoparticle Delivery Applications
Emily R. Rhodes, Nicole B. Day, Emma C. Aldrich, C. Wyatt Shields, Kayla G. Sprenger

09:45 AM

(294h) Engineering Osteogenic Peptides through Machine Learning
Ricky Dash, Esmaiel Jabbari

10:00 AM

(294i) Dynamics of Surfactant Protein B at the Alveolar Air-Liquid Interface: Insights from Molecular Modeling and Simulations
Mona Minkara, Tyler Locke

10:15 AM

(294j) Insights into the Mass Transfer through Vapor-Liquid Interfaces from Molecular Dynamics Simulations
Simon Stephan, Hans Hasse, Dominik Schaefer