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3rd Challenge Results

Submitted by site admin on Mon, 2006-12-18 15:10.

The results of the 3rd Industrial Fluid Properties Simulation Challenge were announced on November 17, 2006, at the AIChE Annual Meeting in San Francisco, CA. Competition was held for two aspects of transferability: transferability between different state conditions and transferability between different molecular structures.

State Conditions Transferability

For the "State Conditions Transferability" problem, nine groups from government and academic laboratories around the world had attempted to predict bubble pressures for mixtures of 1,1,1,2,3,3,3-heptafluoropropane (HFC-227ea refrigerant) and ethanol at 343 K. They had been provided with data for the system at 283K. Extrapolation from an experimentally known state condition to an unknown can be very difficult. A few methods for this kind of problem have been developed for pure component properties, but most industrial systems are mixtures. Standard models in process engineering typically do not perform well for this task.

State Conditions Transferability Champions

S. Christensen, G.H. Peters, F.Y. Hansen, J.P. O'Connell and J. Abildskov
Technical University of Denmark, Lyngby

Runners up

  • B. Eckl, Y.-L. Huang, J. Vrabec and H. Hasse
    University of Stuttgart , Germany
  • A. Klamt and F. Eckert
    COSMOlogic, Germany
  • M. Kleiner and G. Sadowski
    University of Dortmund, Germany
  • N. Rai, J. L. Rafferty and J. I. Siepmann
    University of Minnessota, USA

Related files:

 

Molecule Transferability Problem

For the "Molecule Transferability" problem, three entries were submitted that attempted to predict the viscosities of a set of diols and triols at 373 K under conditions of ambient (0.1 MPa) and high (250 MPa) pressure. This problem was chosen because viscosity is sensitive and non-linear function of molecular structure, limited experimental data were available in the literature, and group contribution methods were not expected to perform well.

Molecule Transferability Champions
L. Zhao, X. Wang, L. Wang, Huai Sun
Shianghai Jiao Tong University

Runners up
J. L. Rafferty, M. S. Kelkar, J. I. Siepmann and E. J. Maginn
University of Minnesota, University of Notre Dame

Related files:

 

Best in Show

Two groups entered both problems. One of them (the collaboration between U. Minnesota and U. Notre Dame) placed as a runner up in both and submitted exemplary manuscripts. They received a "Best in Show" award.

N. Rai, J. L. Rafferty, M. S. Kelkar, J. I. Siepmann, and E. J. Maginn
University of Minnesota, University of Notre Dame