Benchmarks for the fifth industrial fluid properties simulation challenge

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.