Applications of Molecular Modeling to Study Interfacial Phenomena | AIChE

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Applications of Molecular Modeling to Study Interfacial Phenomena

Chair(s)

Shah, J. K., Oklahoma State University

Co-chair(s)

Hadley, K., South Dakota School of Mines & Technology
Errington, J. R., University at Buffalo

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.

Presentations

8:00 AM
(260a) Molecular Investigation into the Transport across the Blood-Brain Barrier Interface [Invited Talk]
8:30 AM
(260b) Adsorption and Self-Assembly of Surfactants on Metallic Surfaces Studied Using Molecular Simulations
8:45 AM
(260c) Modeling Alkane Partitioning and Phase Behavior on Graphite Pores: A Discussion on Dispersion Free Energy Formalism
9:00 AM
(260d) Effect of Solvent on the Binding Energies of Molecules on Metal Surfaces
9:15 AM
(260e) Tuning Proximal Water Diffusion Via Silanol Patterning on Quartz Surfaces
9:30 AM
(260f) Molecular Dynamics Studies of the Effects of Ionic Liquid Molecular Properties and Particle Concentration on the Behavior of Nanoparticles at the Ionic Liquid/Water Interface
9:45 AM
Break
9:45 AM
(260g) Supression of Capillary Waves in a Dipolar Fluid
10:00 AM
(260h) Evaporation Induced Nucleation of NaCl in Clay Minerals: Mechanism and Potential Sites
10:15 AM
(260i) Computational Investigation of the Role of Topology and Functionalization on ZIF Stability 

Topics 

Interfacial Phenomena
Computational Molecular Engineering

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AIChE Pro Members $150.00
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AIChE Explorer Members $225.00
Non-Members $225.00

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