OverviewAIChE Annual MeetingSalt Lake City, UtahNovember 8, 2007

http://fluidproperties.org/

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Promoting Molecular Simulation Promoting Molecular Simulation in the Chemical Process in the Chemical Process

IndustriesIndustries• Activities initiated by June 2001 Workshop• Issues Identified

Validation Force fields Algorithms Reporting results Communication Funding

• Challenges Issued • Second Workshop Held September 2006

3The First Industrial Fluid The First Industrial Fluid Properties Simulation Properties Simulation

ChallengeChallenge

• 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/nitroethaneDensity (at two state points) for 9 different

organic fluids and mixtures

Viscosity for nonane, isopropanol, + mixtures

Fluid Phase Equilibria, 217, 1-10 (2004).

4The Second Industrial Fluid The Second Industrial Fluid Properties Simulation Properties Simulation

ChallengeChallenge

• 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

5The Third Industrial Fluid The Third Industrial Fluid Properties Simulation Properties Simulation

ChallengeChallenge

• 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 2006.

• Entries received September 2006.• The experimental “answers”

revealed, and the champions announced November 2006 (AIChE meeting)

Fluid Phase Equilibria, Volume 260, 2007, Pages 153 -163

6The Fourth Industrial Fluid The Fourth Industrial Fluid Properties Simulation Properties Simulation

ChallengeChallenge

• Blind challenge entries were due Sept. 30• Panels of simulation experts have judged the overall

quality of the entries• The benchmark “answers” were

revealed…………………….

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Your Name Here!

Today we Today we announce announce

the the champions!champions!