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Publication Citation: The Seventh Industrial Fluid Properties Simulation Challenge

NIST Authors in Bold

Author(s): Riaz Ahmad; John K. Brennan; Kevin A. Frankel; Jonathan D. Moore; Joshua D. Moore; Raymond D. Mountain; Richard Ross; Vincent K. Shen; Nathan E. Schultz; Daniel W. Siderius; Kenneth D. Smith; Matthias Thommes;
Title: The Seventh Industrial Fluid Properties Simulation Challenge
Published: October 08, 2013
Abstract: The primary goal of the seventy industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in zeolite materials. Zeoliet adsorbents are used in a variety of applications due to their high surface area and abilities to adsorb or desorb sorbatesdepending upon the applied conditions. With increasing numbers of applications, the ability to predict the performance of zeolites for a wide range of adsorbates would be very valuable in preoptomizing systems and reducing product development time. The seventh challenge focused, in particular, on the adsorption of perfluorohexane in BCR-704 Faujasite Zeolite. Entrants were challenged to predict the adsorption of perfluorohexane in the Zeolite at 293 K and at relative pressures of 0.01, 0.05, 0.1, 0.2, 0.4, 0.6, and 0.8. The predictions were judged by comparison to a benchmark set of experimentally determined values. Overall good agreement and consistency was found between the predictions of most entrants.
Citation: Fluid Phase Equilibria
Volume: 366
Pages: pp. 136 - 140
Keywords: adsorption, Faujasite, molecular simulation, perfluorohexane, simulation challenge, zeolite
Research Areas: Chemical Engineering & Processing, Physical Properties, Chemistry
DOI: http://dx.doi.org/10.1016/j.fluid.2013.09.062  (Note: May link to a non-U.S. Government webpage)