2022 Annual Meeting

Session: Applications of Molecular Modeling to Study Interfacial Phenomena I

Chair

Mona Minkara, Northeastern University

Co-Chairs

Frederick de Meyer, Totalenergies S.E.
Obioma Uche, Rochester Institute of Technology

Presentations

03:30 PM

(9a) Atomistic-Level Insights into the Interfacial Interactions between Amyloid-Beta and Phospholipid Bilayers for the Treatment of Alzheimer’s Disease
Bailey Zinger, Joel L. Kaar, Kayla Sprenger

04:00 PM

(9c) Computational Discovery of Plastic-Binding Peptides for Microplastic Remediation
Michael Bergman, Xingqing Xiao, Carol Hall

04:15 PM

(9d) Computational Investigation of Bijels As Separation Systems
Xuan Duy Thao Nguyen, Dimitrios Papavassiliou, Marco Tulio Portella

04:30 PM

(9e) Adsorption of Trace Metal Contaminants from Coal-Derived Syngas on Metal Surfaces and Novel Bimetallic Adsorbents
Dwijraj Mhatre, Divesh Bhatia

04:45 PM

(9f) Vapor-Liquid Equilibrium and Nucleation Studies of Water from First Principles-Based Machine Learning Models
Maria Carolina Nicola Barbosa Muniz, Roberto Car, Athanassios Panagiotopoulos

05:00 PM

(9g) Metastable Liquid-Liquid Criticality in Supercooled Wail Water
Jack Weis, Athanassios Panagiotopoulos, Pablo Debenedetti

05:15 PM

(9h) Molecular Dynamics of Ethoxylated Surfactants in Water/N-Heptane Interface
Arthur M. Luz, Gabriel D. Barbosa, Thiago Jose Pinheiro Dos Santos, Carla L. M. Camargo, Frederico W. Tavares

05:30 PM

(9i) Dynamic Molecular Switching for Environmentally Adaptive Surfaces
Nicholas Craven, Chris R. Iacovella, G. Kane Jennings, Clare McCabe

05:45 PM

(9j) Interactions of Cellulosic Oligomers with Different Crystallographic Surfaces of Cellulose Nanocrystals through Molecular Simulation
Naveen Vasudevan, Dongyang Li, Li Xi