The seventh industrial fluid properties simulation challenge

• Published in: Fluid phase equilibria Vol. 366; pp. 136 - 140
• Main Authors: Ross, Richard B., Ahmad, Riaz, Brennan, John K., Frankel, Kevin A., Moore, Jonathan D., Moore, Joshua D., Mountain, Raymond D., Shen, Vincent K., Schultz, Nathan E., Siderius, Daniel W., Smith, Kenneth D., Thommes, Matthias
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 25.03.2014
• Subjects: Adsorption; BCR-704 zeolite; Molecular simulation; Monte Carlo simulation; Perfluorohexane; Molecular simulation; BCR-704 zeolite; Perfluorohexane; Adsorption; Monte Carlo simulation
• ISSN: 0378-3812; 1879-0224
• DOI: 10.1016/j.fluid.2013.09.062

The 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 zeolite materials. Zeolite adsorbents are used in a variety of applications due to their high surface area and abilities to adsorb or desorb sorbates depending 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 pre-optimizing 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 293K and at relative pressures of 0.01, 0.05, 0.1, 0.2, 0.4, 0.6, and 0.8. The relative pressure is defined as that relative to the bulk saturation pressure predicted by the model at a given temperature (293K in this case). The predictions were judged by comparison to a benchmark set of experimentally determined values. Overall good agreement and consistency were found between the predictions of most entrants.