Applications of Molecular Modeling to Study Interfacial Phenomena II

Chair(s):
Jaeger, V., University of Louisville
Co-chair(s):
Hatch, H., NIST

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.

Papers:
8:00 AM
(247a) Influence of Interfaces on the Structural Evolution in Ionic Liquid-Ionic Liquid Mixtures
8:30 AM
(247b) Interfacial Structure of Ionic Liquids Studied with Coarse-Grained Molecular Dynamics
8:45 AM
(247c) Spatially Varying Chemical and Physical Properties Modulate Interfacial Hydrophobicity of Self-Assembled Monolayers
9:00 AM
(247d) The Protein Surface Hydrophilic Lipophilic Balance As a New Approach for Characterizing Large Biosurfactants
9:15 AM
(247e) Conformational and Dynamical Behaviors of Polyelectrolytes Under Spatial and Dielectric Confinement
9:30 AM
(247f) Gibbs Ensemble Monte Carlo Simulations for Additive Loading in Surfactant Bilayers
9:45 AM
(247g) Understanding the Role of Cellulose Nanocrystals As Novel Shale Hydration Inhibitors for Water-Based Drilling Fluids
10:00 AM
(247h) Molecular-Level Characterisation of Crystal/Solution Interfaces: The Case of Ibuprofen
10:15 AM
(50i) Molecular Simulation-Guided Design of Hydrophilic-Hydrophobic Interfaces for Hybrid MOF Microtanks for Methane Storage
Topics: 
Interfacial Phenomena
Computational Molecular Engineering

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