2012 AIChE Annual Meeting

Session: Industrial Applications of Computational Chemistry and Molecular Simulations I

Presentations

08:30 AM

(218a) Using Computational Methods At Boeing to Solve Emerging Material Issues
Kady Gregersen, Samuel Tucker, Stephen Christensen

09:00 AM

(218b) Separation of Ethanol and Water: Molecular-Level Insights On Extraction and Adsorption Systems

09:20 AM

(218c) Solvation Free Energies and 1-Octanol/Water Partition Coefficients of Nitroaromatic Compounds Using Molecular Simulation Techniques
Alauddin Ahmed

09:40 AM

(218d) Molecular Behavior of Water Confined in TiO2 Nano-Slits Using Classical, Reactive and Ab Initio Molecular Dynamics
Peter T. Cummings

10:00 AM

(218e) Fick Diffusion Coefficients In Ternary Liquids From Equilibrium Molecular Dynamics
Thijs JH Vlugt, Xin Liu, Erin McGarrity, Ana Martin Calvo

10:40 AM

(218g) Ethane/Ethylene Separation by Simulated Moving Bed: From Molecular Simulations to Process Design
João C. dos Santos, Miguel Jorge