Industrial Fluid Properties Simulation Challenge

Introduction and Goals
The Industrial Fluid Properties Simulation Challenge is an open competition with the goals of driving 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. 
Join the FLUIDPROPERTIES email distribution list to stay informed about the challenge. 
12th Challenge

The 12th Challenge will conclude at a special session at the AIChE Annual Meeting in Orlando in November 2023.


  • As Soon As Possible: communicate your intention to submit predictions from either molecular modeling or other methods by email to
  • October 23, 2023: Final entries due (email entries to
  • November 2023: Champions announced at the AIChE Annual Meeting

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

11th Challenge (2019)

10th Challenge (2018)

9th Challenge (2016)

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) 

Other Challenges in Chemistry and Materials

Please address any questions or queries, including suggestions for problems to be included in future contests, to Dr. Jonathan Moore at

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