The Fifth Industrial Fluid Properties Simulation Challenge

Published

August 5, 2009

Author(s)

F Case, Anne M. Chaka, J Moore, Raymond D. Mountain, J Olson, Richard B. Ross, Martin Schiller, Vincent K. Shen, Eric A. Stahlberg

Abstract

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.

Citation

Fluid Phase Equilibria

Volume

285

Pub Type

Journals

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Keywords

1-octanol/water partition coefficient, activity coefficient, industrial fluid properties simulation challenge, 1-ethylpropylamine, 3-methyl-1-pentanol, molecular simulation

Citation

Case, F. , Chaka, A. , Moore, J. , Mountain, R. , Olson, J. , Ross, R. , Schiller, M. , Shen, V. and Stahlberg, E. (2009), The Fifth Industrial Fluid Properties Simulation Challenge, Fluid Phase Equilibria, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=902566 (Accessed October 8, 2025)