The third industrial fluid properties simulation challenge

Published

September 7, 2007

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 B. Ross, Martin Schiller, Vincent K. Shen

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 Their efforts were judged based on the agreement of the predicted values with previously unpublished experimental data (provided by researchers at ExxonMobil and DuPont).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

Pub Type

Journals

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Keywords

Molecular simulation, VLE, Phase equilibria, Viscosity, Statistical mechanics, Molecular dynamics, Monte Carlo

Citation

Case, F. , Brennan, J. , Chaka, A. , Dobbs, K. , Friend, D. , Frurip, D. , Gordon, P. , Moore, J. , Mountain, R. , Olson, J. , Ross, R. , Schiller, M. and Shen, V. (2007), The third industrial fluid properties simulation challenge, Fluid Phase Equilibria, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=901597 (Accessed October 8, 2025)