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Abstract: The primary goal of the fifth industrial fluid properties simulation challenge was to test the ability of computer modeling (any advanced molecular simulation method) to predict the 1-octanol–water partition coefficient, K OW, and infinite-dilution activity coefficient (γ ∞) in water. Prediction of 1-octanol–water partition coefficients (which has been widely studied by non-molecular simulation computational methods) is viewed as a stepping stone to a more difficult liquid–liquid (LLE) problem, for example, where a third component is present at a high enough level to influence the mutual solubilities of the other two. To address this primary goal, entrants were challenged to predict K OW and γ ∞ for two molecules for which, at the time of the contest, no measured data could be found in phase equilibria databases or literature. The molecules are 1-ethylpropylamine (CAS# 616-24-0) and 3-methyl-1-pentanol (CAS# 589-35-5). All four benchmark values were derived directly from experimental data measured for the simulation challenge at The Dow Chemical Company, Research and Development Department, Analytical Sciences. [Copyright &y& Elsevier]

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. [Copyright &y& Elsevier]