Industrial Fluid Properties Simulation Challenge

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. 
 
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Current Status
 
The 8th Challenge has been announced in January 2014.
 
Other "Blind" Challenges in Chemistry and Materials

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

8th Challenge (2014)


7th Challenge (2012)


6th Challenge (2010) 

5th Challenge (2008) 

4th Challenge (2006-2007) 

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) 

1st Challenge (2001-2002) 

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