Scientists win industrial fluid properties simulation challenge

A collaborative team of scientists, called the Great Lakes Regressors, won the Seventh Industrial Fluid Properties Simulation Challenge.

The Great Lakes Regressors team, which involves graduate students Peng Bai (materials science), Jeffrey Sung (chemistry), and Pritha Ghosh (chemical engineering, Northwestern University), and professors Dani Kohen (Carleton College), Randy Snurr (Northwestern University), and Ilja Siepmann (University of Minnesota) successfully participated in the Seventh Industrial Fluid Properties Simulation Challenge (IFPSC) sponsored by the 3M Company.

The interdisciplinary team used configurational-bias Monte Carlo simulations in the grand canonical and Gibbs ensembles and the TraPPE (transferable potentials for phase equilibria) force field to predict the adsorption isotherm of n-perfluoro hexane in zeolite BCR-704, a faujasite-type calcium aluminosilicate. In addition to the Great Lakes Regressors, four other international teams participated in this IFPSC. The mean unsigned error for the Great Lakes Regressors’ predictions was significantly smaller than those of the other teams.

Click here for more information on this IFPSC. A manuscript describing this research has been published in Fluid Phase Equilibria (dx.doi.org/1016/j.fluid.2013.07.018).