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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|
|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:||Click here to retrieve PDF version of paper (88KB)|