2023 AIChE Annual Meeting

Session: Applications of Molecular Modeling to Study Interfacial Phenomena II

Chair

Obioma Uche, Rochester Institute of Technology

Co-Chairs

Frederick de Meyer, 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
Salem Alshammari, Safwat Abdel-Azeim, Abdulaziz Alqasim, Moataz Abu Alsaud

01:00 PM

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

01:15 PM

(346d) Mechanistic Study of Reaction and Transport Behaviors in Hybrid CO2 Capture Materials By Multi-Scale Modeling
Ah-Hyung Park, Xiaoyang Shi, Ga Hyun Lee

01:30 PM

(346e) Computational Discovery and Evaluation of Plastic-Binding Peptides for Microplastic Remediation
Michael Bergman, Carol Hall, Xingqing Xiao

01:45 PM

(346f) Experimental and Computational Evaluation of the Interaction between per- and Polyfluoroalkyl Substances with Microplastics in Aqueous Systems
Gabriel Barbosa, Jasneet Pala, Medha Kasula, Milad Esfahani, C. Heath Turner

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
Victor Fabiyi, Eunsu Paek, Sitaraman Krishnan

02:15 PM

(346h) Evaluating Atomical Level Interfacial Structures of Multifunctional Energy Minimizing Surfaces Using Molecular Dynamics Simulations
Nicholas C. Craven, Allison Cordova-Huaman, Chris R. Iacovella, G. Kane Jennings, Clare McCabe

02:30 PM

(346i) Surface Modification of Cellulose Nanocrystals Using Alkyl Groups
Arash Elahi, Santanu Chaudhuri

02:45 PM

(346j) Effect of Cations on the Adsorption of NO2?/NO3? Corrosion Inhibitors for STEEL Reinforced Concrete
David Bastidas, Donald Visco, Ahmed Mohamed