Industrial Applications of Computational Chemistry and Molecular Simulations II

Conference

AIChE Annual Meeting

Year

2006

Proceeding

2006 Annual Meeting

Group

Computational Molecular Science and Engineering Forum

Type

Oral

Room

Union Square 19 & 20

Location

Hilton San Francisco

Time

Friday, November 17, 2006 - 3:15pm to 5:45pm

This 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.

Presentations

3:15 PM

(692a) Mesoscale Simulations of Block Copolymers and Their Blends

3:35 PM

(692b) A Combined Experimental/Computational Approach to the Characterization of Polymer-Clay Nanocomposites Based on Peo-Diacrylate Macromolecules

3:55 PM

(692c) DFT Study of the Effects of Polymer Solvation on the Rotational Modes of (L)-Lactic Acid Oligomers

4:15 PM

(692d) Estimation and Analysis of the Rheological Properties of Perfluoropolyethers

4:35 PM

(692e) Viscosity of Model Asphalt Mixture Systems

Liqun Zhang

4:55 PM

(692f) The Viscoelastic Behavior of Perfluoropolyether Lubricant Via Molecular Dynamics

5:15 PM

(692g) Computer Simulations of Phase Equilibria and Transport Properties in Carbon-Dioxide Expanded Acetonitrile

5:35 PM

Concluding Remarks

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Non-Members	$225.00