Session: Industrial Applications of Computational Chemistry and Molecular Simulation I (2010 Annual Meeting)

Description:

Papers are solicited that illustrate new applications of computational chemistry and molecular simulation to industrial problems. Papers exploring novel applications of well established software as well as more exploratory algorithmic development are welcomed. Simulations of chemical reactions, equilibria, and transport would be appropriate for this session, as would the molecular aspects of materials modeling. Thus, this session is expected to encompass a diverse range of application areas.

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
Phone Number: 9896369765
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
Phone Number: 919-515-7121
Fax Number: 919-515-3465
Email: phil.westmoreland@ncsu.edu

Papers:

Introductory Remarks

103a

Augmented Property Prediction of Ionic Liquids by Means of a Gradient-Based Optimization Workflow
Thorsten Köddermann, Fraunhofer Institute for Algorithms and Scientific Computing (SCAI); Marco Hülsmann, Fraunhofer Institute for Algorithms and Scientific Computing (SCAI); Dirk Reith, Fraunhofer Institute for Algorithms and Scientific Computing (SCAI)

103b

Simulations and Experimental Studies of CO2 and H2 Separation Using Ionic LIquids
Wei Shi, National Energy Technology Laboratory, Parsons Corporation; Dan C. Sorescu, National Energy Technology Laboratory; Shan Wickramanayake, URS; Murphy J. Keller, US DOE/NETL; Christina Myers, NETL/US DOE; David Luebke, US DOE/NETL

103c

Prediction of Transport Properties of Hydrogen Bonding Liquids by Molecular Simulation
Gabriela F. Guevara Carrion, University of Kaiserslautern; Hans Hasse, University of Kaiserslautern; Jadran Vrabec, University of Paderborn

103d

Comparison of Equilibrium and Non-Equilibrium Methods and Force Fields for Calculating the Thermal Conductivity of Industrial Fluids
Benoit Leblanc, Materials Design, Inc; Paul W. Saxe, Materials Design, Inc; David Rigby, Materials Design, Inc

103e

Experiments and Simulations of the Behavior of Captured CO2 On Functionalized Mesoporous Silica
Santiago Builes, ICMAB-CSIC and MatGas Research Center; Pedro Lopez-Aranguren, ICMAB-CSIC and MatGas Research Center; Roberta Pacciani, ICMAB-CSIC and Air Products and Chemicals, Inc; Concepción Domingo, ICMAB-CSIC; Lourdes F. Vega, ICMAB-CSIC, MatGas Research Center and Air Products and Chemicals, Inc

103f

Determine the Permeability of An Amorphous Mixture of Polydimethylsiloxane and Dealuminated Zeolite ZSM-5 to Various Ethanol-Water Solutions Using Molecular Simulations
Paul F. Harten, U.S. Environmental Protection Agency; J. R. Fried, University of Cincinnati; Leland Vane, U.S. EPA

103g

Molecular Dynamics Simulations of Proton Transport
Abhishek Asthana, Brigham Young University; Dean R. Wheeler, Brigham Young University

Concluding Remarks

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

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