| Author(s): |
F Case; Anne M. Chaka; J Moore; Raymond D. Mountain; J Olson; Richard Ross; Martin Schiller; Vincent K. Shen; Eric A. Stahlberg; |
| 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 |
| 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 Areas: |
Physical Properties, Molecular Dynamics, Chemistry |
| PDF version: |
 Click here to retrieve PDF version of paper (86KB) |
