2023 AIChE Annual Meeting

Session: Applications of Molecular Modeling to Study Interfacial Phenomena

Chair

Uche, O., Rochester Institute of Technology

Co-Chairs

de Meyer, F., 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, P., Prelesnik, J., Patel, R. A., Tsapatsis, M., Siepmann, J. I.

08:15 AM

(294b) Insights into Hydride Formation on Graphene-Supported Metal Nanostructures through a Combined Experimental and Theoretical Approach
Yuk, S. F., Cesarski, W. J., Komorowski, T., Baxter, B. J., Lareau, K. G., Mangione, F., Thomas, S., Behr, A. S., Chin, J., Calabro, R. L., Bartolucci, S. F., Maurer, J. A., Burpo, F. J., Yi, C., Nagelli, E.

08:30 AM

(294c) Atomistic Simulations of Polymer/Alumina Catalyst Support Interfacial Interactions for Applications in Plastics Upcycling
Dong, Z., Dunphy, E., Toney, M. F., Sprenger, K. G.

08:45 AM

(294d) A Molecular Perspective of Wetting and Charging at Polymer Interfaces
Webb, M., Zhang, H., Sundaresan, S.

09:00 AM

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

09:15 AM

(294f) Computer-Aided Molecular Design of Heat-Resistant Surfactants Using Classical Density Functional Theory
Wang, Z. G., Mantha, S., Walker, P., Basdogan, Y.

09:30 AM

(294g) Enhanced Stabilization of Cytokines for Nanoparticle Delivery Applications
Rhodes, E. R., Day, N. B., Aldrich, E. C., Shields, C. W. IV, Sprenger, K. G.

09:45 AM

(294h) Engineering Osteogenic Peptides through Machine Learning
Dash, R., Jabbari, E.

10:00 AM

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

10:15 AM

(294j) Insights into the Mass Transfer through Vapor-Liquid Interfaces from Molecular Dynamics Simulations
Stephan, S., Hasse, H., Schaefer, D.