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Publication Citation: The Fifth Industrial Fluid Properties Simulation Challenge

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Author(s): F Case; Anne M. Chaka; J Moore; Raymond D. Mountain; J Olson; Richard Ross; Martin Schiller; Vincent K. Shen; Eric A. Stahlberg;
Title: The Fifth Industrial Fluid Properties Simulation Challenge
Published: August 05, 2009
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
Pages: pp. 1 - 3
Keywords: 1-octanol/water partition coefficient; activity coefficient; industrial fluid properties simulation challenge; 1-ethylpropylamine; 3-methyl-1-pentanol; molecular simulation
Research Areas: Physical Properties, Molecular Dynamics, Chemistry
PDF version: PDF Document Click here to retrieve PDF version of paper (88KB)