Session: Industrial Applications of Computational Chemistry and Molecular Simulation I (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:

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

Co-Chair:

Joseph T. Golab

Papers:

517a

Utilization of Molecular Simulations in Aerospace Materials: Simulation of Thermoset Resin/Graphite Interactions
Andrea R. Browning, The Boeing Company

517b

Biomolecular Transport and Adsorption in Porous Polymer Adsorbent Media
Enrico Riccardi, Missouri University of Science and Technology; Jee-Ching Wang, Missouri University of Science and Technology; Athanasios I. Liapis, Missouri University of Science and Technology

517c

Atomistic & Multiscale Modeling of PET
Qifei Wang, University of Tennessee, Knoxville; David J. Keffer, University of Tennessee; Simioan Petrovan, University of Tennessee; Brock Thomas, Eastman Chemical Company

517d

Transferable Intermolecular Potentials for Carboxylic Acids and Their Phase Behavior
Amir Vahid, University of Akron; Neil H. Gray, Chemstations Inc.; J. Richard Elliott, University of Akron

517e

Improved Conformational Sampling for Reaction Ensemble Monte Carlo Simulations
Thomas W. Rosch, University of Notre Dame; Wei Shi, National Energy Technology Laboratory, U.S. Department of Energy; Jindal K. Shah, University of Notre Dame; Edward J. Maginn, University of Notre Dame

517f

Computational Exploration of Metal Complexes for Stress-Strain Modulation
Berend Christopher Rinderspacher, Army Research Laboratory; Jan W. Andzelm, Army Research Laboratory; Robert H. Lambeth, Army Research Laboratory; Adam M. Rawlett, Army Research Laboratory

517g

Quantum Chemistry Simulation of the Condensed Phase Reactions of Bisglycinato Copper(II), Overturns Accepted Theory
David A. Gallagher, CAChe Research

517h

Calorimetric and Computational Study of the Heat of Reaction for Propylene Oxide Hydrolysis and Ozonolysis
Ayman D. Allian, Abbott Laboratories; Steve Richter, Abbott Laboratories; Travis B. Dunn, Abbott Laboratories

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

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