Publication Citation (NIST authors in bold)
Authors:	Case, F. , Chaka, A. M., Moore, J. , Mountain, R. D., Olson, J. , Ross, R. , Schiller, M. , Shen, V. K., Stahlberg, E.A.
Title:	The Fifth Industrial Fluid Properties Simulation Challenge ?
Published:	August 05, 2009
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.
Citation:	Fluid Phase Equilibria
Volume:	285
Issue:
Pages:	pp. 1-3
Keywords:	1-octanol/water partition coefficient, activity coefficient, industrial fluid properties simulation challenge, 1-ethylpropylamine, 3-methyl-1-pentanol, molecular simulation
Research Area:	Chemistry, Molecular Dynamics, Physical Properties;
PDF version:	Click here to retrieve PDF version of paper (88 K)