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.
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Current Status
The 12th Challenge (predicting the viscosity of mixtures) will be announced in early 2023 and will conclude at the AIChE national meeting in November 2023.
Other Challenges in Chemistry and Materials
- göbench (challenges for numerical quantum chemistry)
- CASP (protein structure)
- D3R Grand Challenge (ligand-protein docking and scoring for drug design)
- SAMPL (proteins and ligands; similar to D3R but with emphasis on "amenable to study with detailed simulations and/or quantum chemical methodologies")
- CSP (crystal structure)
- Teach-Discover-Treat (TDT) (high quality computational chemistry workflows and tutorials that impact education and drug discovery for neglected diseases)
- Materials Science and Engineering Data Challenge (advanced computational and data science techniques)
- The Sandia Fracture Challenge (ductile tearing in structural metals)
- HyDRA Challenge for computational spectroscopy
History of the IFPSC
Here is a listing of the challenges. Click the links to access additional information.
11th Challenge (2019)
- T-dependence at high pressure for the viscosity of diphenylethane
- Detailed problem description
- Benchmark Data
- Results
10th Challenge (2018)
- pressure-dependence of viscosity for a short, branched alkane
- Detailed problem description
- Benchmark Data
- Results
- Photos
9th Challenge (2016)
- water/oil interfacial tension at high temperature and pressure
- Detailed problem description
- FAQ
- Benchmark Data
- Results
- Photos
- Publications
8th Challenge (2014)
- adsorption of perfluorohexane in an activated carbon
- Detailed problem description
- FAQ
- Benchmark Data
- Results
- Photos
- Publications
7th Challenge (2012)
- adsorption of perfluorohexane in a zeolite
- Detailed problem description
- FAQ
- Benchmark Data
- Results
- Photos
- Publications
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. Jonathan Moore at jmoore2@dow.com
