Introduction and Goals:

The Industrial Fluid Properties Simulation Challenge is an open competition organized by the Computational Molecular Science and Engineering Forum (CoMSEF) of the American Institute of Chemical Engineers (AIChE), the American Chemical Society (ACS), Army Research Lab, Case Scientific, National Institute of Standards and Technology, DuPont, ExxonMobil, The Dow Chemical Company, 3M, and Wittenberg University The goals of the competition are to drive improvements in the practice of molecular modeling, formalize methods for the evaluation and validation of simulation results with experimental data, and ensure relevance of simulation activities to industrial requirements.  The Simulation Challenge was initiated by the workshop on "Predicting the Thermophysical Properties of Fluids by Molecular Simulation" (link) and is part of the overall vision of the Industrial Fluid Properties Simulation Collective (link).

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Current Status:

The results the Sixth Industrial Fluid Properties Simulation Challenge were announced at the AIChE annual meeting in Salt Lake City, UT, in November 2010.  A seventh challenge is being planned for 2012.

History:

Here is a listing of the completed challenges.  Click the links to access additional information.

6th Challenge (2010)

• LLE of PROGLYDE DMM + water
• Detailed problem description 
• Bechmark data 
• Results 
• Photos
• Publications

5th Challenge (2008)

• octanol-water partition coefficients and infinite-dilution activity coefficients for 1-ethylpropylamine and 3-methyl-1-pentanol
• Detailed problem description
• Benchmark data
• Results 
• Publications
  

4th Challenge (2006-2007)

• a wide range of thermodynamic and transport properties for new molecular models of ethylene oxide at 375 K 
• Detailed problem description
• Results 
• Publications

3rd Challenge (2006)

• transferability of a force field to other state conditions (bubble point for 7 liquid phase ethanol/heptafluoropropane mixtures)
• transferability of a force field between similar molecules for a given property (viscosity of various alkane diols and triols)
• General contest details
  
• Detailed problem descriptions: VLE (link) and viscosity (link)
• Benchmark data: VLE (link) and viscosity (link)
• Publications

2nd Challenge (2003-2004)

• vapor pressure and heat of vaporization (acetone; butyramide)
• Henry's law constant (N2, CO2, CH4, and O2 in ethanol 323 and 373 K)
• heat of mixing (n-butylamine and n-heptane at various compositions and two temperatures)
  
• General contest details
• Concise problem summary 
• Detailed problem descriptions: vapor pressure and heat of vaporization of liquids (link), Henry's law constant (link), and heat of mixing (link)
• FAQ
  
• Benchmark data
  
• Results 
• Photos of the champions
• Publications

1st Challenge (2001-2002)

• vapor-liquid equilibria
• liquid density
• viscosity
• Detailed problem descriptions 
• Rules
  
• Benchmark data
  
• Results 
• Photos of the champions 
• Publications

Please address any questions or queries, including suggestions for problems to be included in future contests, to Dr. Raymond D. Mountain at raymond.mountain@nist.gov

Organizers:

• John Brennan (Army Research Lab)
• Fiona Case (Case Scientific)
• Anne Chaka (NIST)
• Daniel Friend (NIST)
• Peter Gordon (Exxon)
• Jonathan Moore (Dow)
• Ray Mountain (NIST)
• Rick Ross (3M)
• Martin Schiller (DuPont)
• Vince Shen (NIST)
• Eric Stahlberg (Wittenberg University)