2019 AIChE Annual Meeting

Session: Applications of Molecular Modeling to Study Interfacial Phenomena II

We invite contributions that focus on the use of computational tools (e.g., molecular dynamics, Monte Carlo, density functional theory) to study interfacial phenomena, including wetting, adsorption, and surfactants.

Chair

Jaeger, V., University of Louisville

Co-Chair

Hatch, H., NIST

Presentations

08:00 AM

(247a) Influence of Interfaces on the Structural Evolution in Ionic Liquid-Ionic Liquid Mixtures
Shah, J. K.

08:30 AM

(247b) Interfacial Structure of Ionic Liquids Studied with Coarse-Grained Molecular Dynamics
Stoffel, T. D., Haskins, J. B., Lawson, J. W., Markutsya, S.

08:45 AM

(247c) Spatially Varying Chemical and Physical Properties Modulate Interfacial Hydrophobicity of Self-Assembled Monolayers
Dallin, B. C., Yeon, H., Abbott, N. L., Van Lehn, R.

09:00 AM

(247d) The Protein Surface Hydrophilic Lipophilic Balance As a New Approach for Characterizing Large Biosurfactants
Cardona Jaramillo, J. E. C., Achenie, L. E. K., Alvarez, O. A., González Barrios, A. F.

09:15 AM

(247e) Conformational and Dynamical Behaviors of Polyelectrolytes Under Spatial and Dielectric Confinement
Nguyen, T., Olvera de la Cruz, M.

09:30 AM

(247f) Gibbs Ensemble Monte Carlo Simulations for Additive Loading in Surfactant Bilayers
Minkara, M., Venteicher, C., Siepmann, J.

09:45 AM

(247g) Understanding the Role of Cellulose Nanocrystals As Novel Shale Hydration Inhibitors for Water-Based Drilling Fluids
Vodopivec, A., Hung, F.

10:00 AM

(247h) Molecular-Level Characterisation of Crystal/Solution Interfaces: The Case of Ibuprofen
Marinova, V., Salvalaglio, M.

10:15 AM

(50i) Molecular Simulation-Guided Design of Hydrophilic-Hydrophobic Interfaces for Hybrid MOF Microtanks for Methane Storage
Gomez Gualdron, D., Carreon, M., Anderson, R., Seong, B.