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Publication Citation: Perfluorohexane Adsorption in BCR-704 Faujasite Zeolite Benchmark Studies for the Seventh Industrial Fluid Properties Simulation Challenge

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Author(s): Richard Ross; John K. Brennan; Kevin A. Frankel; Jonathan D. Moore; Raymond D. Mountain; Joshua D. Moore; Riaz Ahmad; Matthias Thommes; Vincent K. Shen; Nathan E. Schultz; Daniel W. Siderius; Kenneth D. Smith;
Title: Perfluorohexane Adsorption in BCR-704 Faujasite Zeolite Benchmark Studies for the Seventh Industrial Fluid Properties Simulation Challenge
Published: January 06, 2014
Abstract: The primary goal of the seventh industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in zeolitic materials. The challenge focused, in particular, on the adsorption of perfluorohexane in BCR-704 Faujsaite zeolite. Entrants were challenged to predict the adsorption of perfluorohexane at 293K 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 set of experimentally determined values which are published here for the first time and were not disclosed prior to the challenge to the entrants. Additional benchmark experimental studies, also described here-in, were carried out and provided to entrants in order to aid in the development of new force fields and simulation methods to be employed in this challenge. These studies included argon and nitrogen adsorption in the BCR-704 Faujasite zeolite. Elemental analysis of the BCR-704 Faujasite type zeolite was also available to entrants via the Institute of Reference Materials and Measurement (IRMM) report EUR 21065: ,Certification of the Specific Micropore Volume and the Median Micropore Width of Two Microporous Reference Materials According to Draft-DIN 66135, BCR-704, BCR-705Š.
Citation: Fluid Phase Equilibria
Volume: 366
Pages: pp. 141 - 145
Keywords: adsorption; argon; nitrogen; perfluorohexane; faujasite; zeolite
Research Areas: Chemical Engineering & Processing, Physical Properties
DOI: http://dx.doi.org/10.1016/j.fluid.2013.12.025  (Note: May link to a non-U.S. Government webpage)