2021 Annual Meeting

Session: Recent Advances and Applications of Molecular Modeling Virtual

Chair

Jindal Shah, Oklahoma State University

Presentations

08:00 AM

(594e) Understanding Water Slip on Defective Boron Nitride Surfaces: Combined Quantum and Classical Modeling of Solid–Liquid Friction
Aniruddha Seal, Ananth Govind Rajan

08:25 AM

(594f) Molecular Simulations Study of Corrosion Inhibitors Performance on Different Surface Morphologies in CO2-Saline Aqueous Phase
Seba AlAreeqi, Daniel Bahamon, Ricardo Nogueira, Lourdes Vega

08:50 AM

(594h) What Makes Paint Stick? Insights from Computer Simulations of Epoxy Resin Binding on Iron Oxide / Oxide-Hydroxide Surfaces
Charlie Wand, Flor R. Siperstein, Simon Gibbon

09:15 AM

(588d) Free Energy Calculation with Non-Uniform Windows for Improved Computational Efficiency: A Proof of Concept
Naveen Vasudevan, Li Xi, Dongyang Li

09:40 AM

(627i) Quick CH4 Hydrate Nucleation By Ice-Catalytic Effect through Hydrate like Order Propagation: A Molecular Dynamics Study
Dalip Kumar, Shiang-Tai Lin, David Wu

10:05 AM

(627d) Leaching Rate of Silver Ions from Engineered Nanosilver
Eirini Goudeli, Diego Chaparro