Session: Industrial Applications of Computational Chemistry and Molecular Simulation II (2009 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:

Martin Sanborn
Modeling and Simulation Engineer
Ineos
Lisle, IL 60532
Phone Number: 630-857-7214
Email: Martin.Sanborn@ineos.com

Co-Chair:

Phillip R. Westmoreland

Papers:

563a

Examine the Diffusive Behavior of Different Combinations of Ethanol and Water within An Amorphous Mixture of PDMS and High Silica ZSM-5 Zeolite by Molecular Simulation
Paul F. Harten, U.S. Environmental Protection Agency

563b

The Fourier Correlation Method for Predicting Diffusivities in Multicomponent Mixtures Simulated by Molecular Dynamics
Dean R. Wheeler, Brigham Young University; Joseph W. Nichols, Brigham Young University

563c

Prediction of Environmental Impact of Energetic Materials in Silico
Nandhini Sokkalingam, Department of Chemical Engineering; Jeffery J. Potoff, Wayne State University

563d

A Complete Multiscale Modeling Approach for Polymer-Clay Nanocomposites
Maurizio Fermeglia, University of Trieste; Giulio Scocchi, SUPSI; Sabrina Pricl, University of Trieste; Jan-Willem Handgraaf, CULGI BV; Johannes Fraaije, University of Leiden; Paola Posocco, University of Trieste

563e

Investigation of Epoxy Network Formation by Simulation and Experiment
Michael Aldridge, University of Michigan; Chandrashekar Shankar, University of Pittsburgh; Changgua Zhen, University of Michigan; John Kieffer, University of Michigan

563f

Investigations of Ring Opening Metathesis Polymerization (ROMP) of Cross-Linked Dicyclopentadiene (DCPD) Networks
Chandrashekar Shankar, University of Pittsburgh; Changgua Zhen, University of Michigan; Michael Aldridge, University of Michigan; John Kieffer, University of Michigan

563g

Interactions of Epoxy-Based Polymers with Carbon Nanotubes Studied by Molecular Modeling
Andreas Bick, Scienomics SARL; Klaus B. Stark, Scienomics SARL

563h

Design of Polymer Scaffolds for Supported Catalysts Using Molecular Simulations
Andrew Swann, Georgia Institute of Technology; Wei Zhang, Georgia Institute of Technology; Peter J. Ludovice, Georgia Institute of Technology; Marcus Weck, New York University

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

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