The fifth industrial fluid properties simulation challenge

The fifth industrial fluid properties simulation challenge was held in 2008. In it the contestants were challenged to predict specific, industrially relevant, properties of fluid systems, namely the 1-octanol/water partition coefficient and the infinite-dilution activity coefficient in water of 1-et...

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Bibliographic Details
Published in:Fluid phase equilibria 2009-11, Vol.285 (1), p.1-3
Main Authors: Case, Fiona H., Chaka, Anne, Moore, Jonathan D., Mountain, Raymond D., Olson, James D., Ross, Richard B., Schiller, Martin, Shen, Vincent K., Stahlberg, Eric A.
Format: Article
Language:English
Subjects:
1-Ethylpropylamine
1-Octanol/water partition coefficient
3-Methyl-1-pentanol
Activity coefficient
Coefficients
Fluid dynamics
Fluid flow
Fluids
Industrial fluid properties simulation challenge
Molecular simulation
Partitions
Phase equilibria
Simulation
Solubility
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Summary:The fifth industrial fluid properties simulation challenge was held in 2008. In it the contestants were challenged to predict specific, industrially relevant, properties of fluid systems, namely the 1-octanol/water partition coefficient and the infinite-dilution activity coefficient in water of 1-ethylpropylamine and 3-methyl-1-pentanol at specified state conditions. The focus of this challenge was on evaluating methods that could be applied to more difficult liquid–liquid equilibrium problems where a third component is present at a high enough concentration to influence the mutual solubilities of the two main components. Four groups accepted the challenge and used a variety of molecular simulation methods.
ISSN:0378-3812
1879-0224
DOI:10.1016/j.fluid.2009.08.005