Session: Industrial Applications of Computational Chemistry and Molecular Simulations I (2012 Annual Meeting)

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
Research Scientist
The Dow Chemical Company
1702 Washington St.
Midland, MI 48674
Fax Number: 9896364019
Email: jmoore2@dow.com

Co-Chair:

Phillip Westmoreland
Professor
North Carolina State University
Chemical and Biomolecular Engineering
2036 Engineering Building I
Raleigh, NC 27695
Fax Number: 919-515-3465
Email: phil.westmoreland@ncsu.edu

Papers:

218a

Using Computational Methods At Boeing to Solve Emerging Material Issues
Kady Gregersen, The Boeing Company; Andrea R. Browning, The Boeing Company; Samuel Tucker, The Boeing Company; Stephen Christensen, The Boeing Company

218b

Separation of Ethanol and Water: Molecular-Level Insights On Extraction and Adsorption Systems
J. Ilja Siepmann, University of Minnesota; Samuel J. Keasler, University of Minnesota; Peng Bai, University of Minnesota

218c

Solvation Free Energies and 1-Octanol/Water Partition Coefficients of Nitroaromatic Compounds Using Molecular Simulation Techniques
Alauddin Ahmed, University of Delaware; Stanley I. Sandler, University of Delaware

218d

Molecular Behavior of Water Confined in TiO2 Nano-Slits Using Classical, Reactive and Ab Initio Molecular Dynamics
Ming-Jie Wei, Vanderbilt University; Peter T. Cummings, Oak Ridge National Laboratory

218e

Fick Diffusion Coefficients In Ternary Liquids From Equilibrium Molecular Dynamics
Thijs JH Vlugt, Delft University of Technology; Xin Liu, RWTH Aachen University; Erin McGarrity, Delft University of Technology; Ana Martin Calvo, University Pablo de Olavide; Sofia Calero, University Pablo de Olavide; Andre Bardow, RWTH Aachen University

Break

218g

Ethane/Ethylene Separation by Simulated Moving Bed: From Molecular Simulations to Process Design
Miguel A. Granato, LSRE - Laboratory of Separation and Reaction Engineering - Associate Laboratory LSRE/LCM, Faculdade de Engenharia - Universidade do Porto; Vanessa F. D. Martins, LSRE - Laboratory of Separation and Reaction Engineering – Associate Laboratory LSRE/LCM, Faculdade de Engenharia - Universidade do Porto; João C. dos Santos, LSRE - Laboratory of Separation and Reaction Engineering - Associate Laboratory LSRE/LCM, Faculdade de Engenharia - Universidade do Porto; Miguel Jorge, Universidade do Porto; Alirio E. Rodrigues, University of Porto - Faculty of Engineering

See more of this Group/Topical: Computational Molecular Science and Engineering Forum

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