218 Industrial Applications of Computational Chemistry and Molecular Simulations I

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

Computational Molecular Science and Engineering Forum
Thermodynamics and Transport Properties (01a)

Jonathan Moore
Email: jmoore2@dow.com

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

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

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