2024 AIChE Annual Meeting

Session: Applications of Molecular Modeling to Study Interfacial Phenomena II

Chair

Obioma Uche, Rochester Institute of Technology

Co-Chairs

Mona Minkara, Northeastern University
Frederick de Meyer, Totalenergies S.E.

Presentations

12:45 PM

(515b) Probing Molecular Conformations of Lanthanide Binding Peptides at Air-Water Interface
Yiming Wang, Stephen Crane, Felipe Jimenez Angeles, Luis Ortuno Macias, Jason Marmorstein, E. James Petersson, Cesar de la Fuente-Nunez, Ravi Radhakrishnan, Kathleen J. Stebe

01:00 PM

(515c) Interactions between AFM Tips and Biomembranes Via Multiscale Molecular Modeling
Saswati Panda, Zack Xu, Yuqi Huang, Gang-Yu Liu, Roland Faller

01:15 PM

(515d) Adsorption of miRNA on Silica Surfaces Probed with Metadynamics Simulations
Mahbuba Khanom, Vance Jaeger

01:30 PM

(515e) Molecular Dynamics Studies on the Effect of Silica Surface Characteristics on Ion Adsorption and Their Hydration Structures
Kaijie Zhang, Zhehui Jin

01:45 PM

(515f) Unriddling the Cationic and pH Effect in Alkaline Hydrogen Evolution Reaction on Pt
Zisheng Zhang, Aamir Shah, Yu Huang, Xiangfeng Duan, Anastassia Alexandrova

02:00 PM

(515g) Computational Screening of Synergistic 2D Materials Impregnated with Deep Eutectic Solvents for Removal of Pharmaceuticals
Tarek Lemaoui, Ahmad Darwish, Fawzi Banat, Hassan Arafat, Inas M. AlNashef

02:15 PM

(515h) Aqueous Hydrogen in Confinement: Structural and Dynamical Properties Estimated from Simulations
Khang Bui, Tran LE, Gabriel D. Barbosa, Alberto Striolo

02:30 PM

(515i) Pressure-Driven Water Intrusion and Extrusion in Hydrophobic Nanopores
Abdelraheem Abdallah, Kolattukudy Santo, Alexander Neimark

02:45 PM

(515j) Using Polarizable Force Field-Based Molecular Dynamics Simulations to Model the Wetting of Hexagonal Boron Nitride Surfaces By Water
Shuang Luo, Rahul Prasanna Misra, Daniel Blankschtein