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

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 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 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 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. Blind challenge announced March Entries received September The experimental “answers” revealed, and the champions announced November 2006 (AIChE meeting) Fluid Phase Equilibria, Volume 260, 2007, Pages

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 Your Name Here! Today we announce the champions!