2023 AIChE Annual Meeting

Session: Applications of Molecular Modeling to Study Interfacial Phenomena II

Chair

Uche, O., Rochester Institute of Technology

Co-Chairs

de Meyer, F., Totalenergies S.E.

Presentations

12:45 PM

(346b) The Effect of Pressure and Salinity on Gas/Brine Interfacial Tension for Equimolar Mixtures of H2-CH4 and H2-CO2
Alshammari, S., Abdel-Azeim, S., Alqasim, A., Abu Alsaud, M.

01:00 PM

(346c) Molecular Simulations of H2 and CO2 Intercalation into Montmorillonite Interlayers in a Geological Gas Storage
Ho, T., Wang, Y., Jove-Colon, C. F.

01:15 PM

(346d) Mechanistic Study of Reaction and Transport Behaviors in Hybrid CO2 Capture Materials By Multi-Scale Modeling
Park, A. H., Shi, X., Lee, G. H.

01:30 PM

(346e) Computational Discovery and Evaluation of Plastic-Binding Peptides for Microplastic Remediation
Bergman, M., Hall, C., Xiao, X.

01:45 PM

(346f) Experimental and Computational Evaluation of the Interaction between per- and Polyfluoroalkyl Substances with Microplastics in Aqueous Systems
Barbosa, G., Pala, J., Kasula, M., Esfahani, M., Turner, C. H.

02:00 PM

(346g) Differences in the Performance Characteristics of Dye-Sensitized Solar Cells Using Aqueous and Organic Electrolytes: Insights from Atomistic and Molecular Simulations
Fabiyi, V., Paek, E., Krishnan, S.

02:15 PM

(346h) Evaluating Atomical Level Interfacial Structures of Multifunctional Energy Minimizing Surfaces Using Molecular Dynamics Simulations
Craven, N. C., Cordova-Huaman, A., Iacovella, C. R., Jennings, G. K., McCabe, C.

02:30 PM

(346i) Surface Modification of Cellulose Nanocrystals Using Alkyl Groups
Elahi, A., Chaudhuri, S.

02:45 PM

(346j) Effect of Cations on the Adsorption of NO2?/NO3? Corrosion Inhibitors for STEEL Reinforced Concrete
Bastidas, D., Visco, D. Jr., Mohamed, A.