کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
203495 | 460659 | 2009 | 4 صفحه PDF | دانلود رایگان |
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, KOW, 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 KOW 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.
Journal: Fluid Phase Equilibria - Volume 285, Issues 1–2, 15 November 2009, Pages 4–7