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