218 Industrial Applications of Computational Chemistry and Molecular Simulations I

Tuesday, October 30, 2012: 8:30 AM
415 (Convention Center )
Description:
Contributions describing industrial applications of computational chemistry and/or molecular simulations.

Sponsor:
Computational Molecular Science and Engineering Forum
Co-Sponsor(s):
Thermodynamics and Transport Properties (01a)

Chair:
Jonathan Moore
Email: jmoore2@dow.com

Co-Chair:
Phillip Westmoreland
Email: phil.westmoreland@ncsu.edu


8:30 AM
(218a) Using Computational Methods At Boeing to Solve Emerging Material Issues
Kady Gregersen, Andrea R. Browning, Samuel Tucker and Stephen Christensen

9:00 AM
(218b) Separation of Ethanol and Water: Molecular-Level Insights On Extraction and Adsorption Systems
J. Ilja Siepmann, Samuel J. Keasler and Peng Bai

9:20 AM
(218c) Solvation Free Energies and 1-Octanol/Water Partition Coefficients of Nitroaromatic Compounds Using Molecular Simulation Techniques
Alauddin Ahmed and Stanley I. Sandler

9:40 AM
(218d) Molecular Behavior of Water Confined in TiO2 Nano-Slits Using Classical, Reactive and Ab Initio Molecular Dynamics
Ming-Jie Wei and 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, Sofia Calero and Andre Bardow

10:20 AM
Break

10:40 AM
(218g) Ethane/Ethylene Separation by Simulated Moving Bed: From Molecular Simulations to Process Design
Miguel A. Granato, Vanessa F. D. Martins, Joćo C. dos Santos, Miguel Jorge and Alirio E. Rodrigues
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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