2024 AIChE Annual Meeting

Session: Applications of Molecular Modeling to Study Interfacial Phenomena II

Chair

Uche, O., Rochester Institute of Technology

Co-Chairs

Minkara, M., Northeastern University
de Meyer, F., Totalenergies S.E.

Presentations

12:45 PM

(515b) Probing Molecular Conformations of Lanthanide Binding Peptides at Air-Water Interface
Wang, Y., Crane, S., Jimenez Angeles, F., Ortuno Macias, L., Marmorstein, J., Petersson, E. J., de la Fuente-Nunez, C., Radhakrishnan, R., Stebe, K. J.

01:00 PM

(515c) Interactions between AFM Tips and Biomembranes Via Multiscale Molecular Modeling
Panda, S., Xu, Z., Huang, Y., Liu, G. Y., Faller, R.

01:15 PM

(515d) Adsorption of miRNA on Silica Surfaces Probed with Metadynamics Simulations
Khanom, M., Jaeger, V.

01:30 PM

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

01:45 PM

(515f) Unriddling the Cationic and pH Effect in Alkaline Hydrogen Evolution Reaction on Pt
Zhang, Z., Shah, A., Huang, Y., Duan, X., Alexandrova, A.

02:00 PM

(515g) Computational Screening of Synergistic 2D Materials Impregnated with Deep Eutectic Solvents for Removal of Pharmaceuticals
Lemaoui, T., Darwish, A., Banat, F., Arafat, H., AlNashef, I. M.

02:15 PM

(515h) Aqueous Hydrogen in Confinement: Structural and Dynamical Properties Estimated from Simulations
Bui, K., LE, T., Barbosa, G. D., Striolo, A.

02:30 PM

(515i) Pressure-Driven Water Intrusion and Extrusion in Hydrophobic Nanopores
Abdallah, A., Santo, K., Neimark, A.

02:45 PM

(515j) Using Polarizable Force Field-Based Molecular Dynamics Simulations to Model the Wetting of Hexagonal Boron Nitride Surfaces By Water
Luo, S., Misra, R. P., Blankschtein, D.