Preliminary Program subject to change
21011 Industrial Applications of Computational Chemistry and Molecular Simulations II
OverviewThis session is the second of two sessions that present new applications of computational chemistry and molecular simulation to industrial problems. Here, the focus is on polymers, physical equilibria, and chemical transport. Papers are presented that explore novel applications of well-established software as well as more exploratory algorithmic development in a broad range of application areas.
Primary SponsorComputational Molecular Science and Engineering Forum (21)

Chair

Martin Sanborn
Modeling and Simulation Engineer
Innovene
Naperville, IL xxxxx
Phone Number: 630-420-5559
Email: Martin.Sanborn@innovene.com

CoChair

Jonathan Moore
Research Specialist
The Dow Chemical Company
1702 Washington St.
Midland, MI 48674
Phone Number: 9896369765
Fax Number: 9896364019
Email: jmoore2@dow.com

CoChair

Phillip R. Westmoreland
Professor
University of Massachusetts Amherst
Department of Chemical Engineering
157A Goessmann; 686 N Pleasant
Amherst, MA 01003-9303
Phone Number: 413-545-1750
Fax Number: 413-545-1647
Email: westm@ecs.umass.edu
Mesoscale Simulations of Block Copolymers and Their Blends
Jan Andzelm, Rick Beyer, James Snyder and Peter Chung, US Army Research Laboratory, Aberdeen, MD 21005
A Combined Experimental/Computational Approach to the Characterization of Polymer-Clay Nanocomposites Based on Peo-Diacrylate Macromolecules
Sabrina Pricl1, Radovan Toth1, Maurizio Fermeglia1, Dirk J. Voorn2 and Weihua Ming2, (1)University of Trieste, Piazzale Europa 1, Trieste, 34127, Italy, (2)Technical University of Eindhoven, Eindhoven, Netherlands
DFT Study of the Effects of Polymer Solvation on the Rotational Modes of (L)-Lactic Acid Oligomers
David Bruce, Department of Chemical and Biomolecular Engineering, Clemson University, 127 Earle Hall, Clemson, SC 29634-0909 and Jay McAliley, Chemical and Biomolecular Engineering, Clemson University, 127 Earle Hall, Clemson, SC 29634-0909
Estimation and Analysis of the Rheological Properties of Perfluoropolyethers
Bangwu Jiang, Chemical Engineering, The University of Tennessee, 419 Dougherty Hall, Knoxville, TN 37996, David J. Keffer, The University of Tennessee, 419 Dougherty Hall, Knoxville, TN 37996 and Brian J. Edwards, Department of Chemical Engineering, The University of Tennessee, 419 Dougherty Hall, Knoxville, TN 37996
Viscosity of Model Asphalt Mixture Systems
Liqun Zhang, University of Rhode Island, Dept. of Chemical Engineering, 205 Crawford Hall, Kingston, RI 02881 and Michael L. Greenfield, University of Rhode Island, Dept. of Chemical Eng., 205 Crawford Hall, Kingston, RI 02881
The Viscoelastic Behavior of Perfluoropolyether Lubricant Via Molecular Dynamics
Qian Guo1, Satoru Izumisawa2, Haigang Chen1 and Myung S. Jhon3, (1)Chemical Engineering, Carnegie Mellon University, 5000 Forbes Ave., Pittsburgh, PA 15213, (2)Mitsubishi Chemical Group Science and Technology Research Center, Inc.,, Yokohama, Japan, (3)Carnegie Mellon University, 5000 Forbes Ave., Pittsburgh, PA 15213
Computer Simulations of Phase Equilibria and Transport Properties in Carbon-Dioxide Expanded Acetonitrile
Yao A. Houndonougbo1, Krzysztof Kuczera2 and Brian Laird2, (1)Center for Environmentally Beneficial Catalysis, University of Kansas, 1251 Wescoe Hall Drive, Lawrence, KS 66045, (2)Chemistry, University of Kansas, 1251 Wescoe Hall Drive, Lawrence, KS 66045
Concluding Remarks

Computational Molecular Science and Engineering Forum