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Publication Citation: The third industrial fluid properties simulation challenge

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Author(s): F Case; John K. Brennan; Anne M. Chaka; Kerwin Dobbs; Daniel G. Friend; David Frurip; Peter A. Gordon; J Moore; Raymond D. Mountain; J Olson; Richard Ross; Martin Schiller; Vincent K. Shen;
Title: The third industrial fluid properties simulation challenge
Published: September 07, 2007
Abstract: The third Industrial fluid properties simulation challenge was held from March to September 2006. As in the previous two events, contestants were challenged to predict specific, industrially relevant, properties of fluid systems. Their efforts were judged based on the agreement of the predicted values with previously unpublished experimental data (provided by researchers at ExxonMobil and DuPont). The focus of this contest was on the transferability of modeling methods - the ability to predict properties for materials that are chemically different, or at different state points, to those used in model parameterization and validation. Nine groups attempted to compute bubble point pressures for mixtures of 1,1,1,2,3,3,3-heptafluoropropane (HFC-227ea) and ethanol at 343 K, given data for mixtures at 283 K, and given the pure component vapor pressures. They used a range of different techniques including statistical mechanical and molecular simulations-based approaches. Four of the groups were recognized for providing predictions that were significantly more accurate than would be obtained by extrapolation using the NRTL model (the standard engineering approach). Three groups undertook the more challenging molecular transferability problem, attempting to predict shear viscosities at two different state points for a range of diols and triols for which little experimental data was available.
Citation: Fluid Phase Equilibria
Volume: 260
Pages: pp. 153 - 163
Keywords: Molecular simulation; VLE; Phase equilibria; Viscosity; Statistical mechanics; Molecular dynamics; Monte Carlo
Research Areas: Thermophysics
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