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

Published

Author(s)

Richard B. 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 Siderius, Kenneth D. Smith

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-705".
Citation
Fluid Phase Equilibria
Volume
366

Keywords

adsorption, argon, nitrogen, perfluorohexane, faujasite, zeolite

Citation

Ross, R. , Brennan, J. , Frankel, K. , Moore, J. , Mountain, R. , Moore, J. , Ahmad, R. , Thommes, M. , Shen, V. , Schultz, N. , Siderius, D. and Smith, K. (2014), Perfluorohexane Adsorption in BCR-704 Faujasite Zeolite Benchmark Studies for the Seventh Industrial Fluid Properties Simulation Challenge, Fluid Phase Equilibria, [online], https://doi.org/10.1016/j.fluid.2013.12.025 (Accessed April 19, 2024)
Created January 5, 2014, Updated October 12, 2021