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Overview AIChE Annual Meeting Salt Lake City, Utah November 8, 2007

Overview AIChE Annual Meeting Salt Lake City, Utah November 8, 2007. http://fluidproperties.org/. Promoting Molecular Simulation in the Chemical Process Industries. Activities initiated by June 2001 Workshop Issues Identified Validation Force fields Algorithms Reporting results

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Overview AIChE Annual Meeting Salt Lake City, Utah November 8, 2007

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  1. Overview AIChE Annual Meeting Salt Lake City, Utah November 8, 2007 http://fluidproperties.org/

  2. Promoting Molecular Simulation in the Chemical Process Industries • Activities initiated by June 2001 Workshop • Issues Identified • Validation • Force fields • Algorithms • Reporting results • Communication • Funding • Challenges Issued • Second Workshop Held September 2006

  3. The First Industrial Fluid Properties Simulation Challenge • Blind challenge announced November 2001. • Entries received September 2002 • The experimental “answers” revealed, and the champions announced November 2002 (AIChE meeting) VLE (Px and azeotrope) for dimethylether/propylene • propyleneclycoldimethylether/nitroethane Density (at two state points) for 9 different organic fluids and mixtures Viscosity for nonane, isopropanol, + mixtures Fluid Phase Equilibria, 217, 1-10 (2004).

  4. The Second Industrial Fluid Properties Simulation Challenge • Blind challenge announced September 2003. • Entries received September 2004 • The experimental “answers” revealed, and the champions announced November 2004 (AIChE meeting) Vapor Pressure and Heat of Vaporization for butyramide and acetone at a range of different temperatures Henry’s Law constants for 4 common gases in one organic fluid Heat of mixing for n-butylamine in heptane and water Fluid Phase Equilibria, Volume 236, Issues 1-2 , 20 September 2005, Pages 1-14

  5. The Third Industrial Fluid Properties Simulation Challenge • Blind challenge announced March 2006. • Entries received September 2006. • The experimental “answers” revealed, and the champions announced November 2006 (AIChE meeting) • Focus on “transferability” Molecule Transferability Problem:viscosity for different alcohols and diols at two different state points same force force field for all simulations. State Conditions Transferability Problem:VLE for mixtures compositions of HFC 227ea and ethanol at different temperatures. Fluid Phase Equilibria, Volume 260, 2007, Pages 153 -163

  6. The Fourth Industrial Fluid Properties Simulation Challenge • Blind challenge entries were due Sept. 30 • Panels of simulation experts have judged the overall quality of the entries • The benchmark “answers” were revealed…………………….

  7. Today we announce the champions! Your Name Here!

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