Benchmarks for the fifth industrial fluid properties simulation challenge

• Published in: Fluid phase equilibria 2009-11, Vol.285 (1), p.4-7
• Main Authors: Olson, James D., Morrison, Richard E., Wilson, Loren C.
• Format: Article
• Language: English
• Subjects: 1-Ethylpropylamine; 1-Octanol–water partition coefficient; 3-Methyl-1-pentanol; Benchmarks; Computational fluid dynamics; Computer simulation; Fluid flow; Fluids; Industrial fluid properties simulation challenge; Infinite-dilution activity coefficient; Mathematical models; Molecular simulation; Partitions; Phase equilibria
• ISSN: 0378-3812; 1879-0224
• DOI: 10.1016/j.fluid.2009.07.004

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.