The seventh industrial fluid properties simulation challenge.

Beitrag in einer Fachzeitschrift

Details zur Publikation

Autorinnen und Autoren: Ross RB, Ahmad R, Brennan JK, Frankel KA, Moore JD, Moore JD, Mountain RD, Shen VK, Schultz NE, Siderius DW, Smith KD, Thommes M
Zeitschrift: Fluid Phase Equilibria
Verlag: Elsevier B.V.
Jahr der Veröffentlichung: 2014
Band: 366
Seitenbereich: 136-140-140
ISSN: 0378-3812


The goal of the seventh industrial fluid properties simulation challenge was to test the ability of mol. simulation methods to predict the adsorption of org. 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 nos. 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 293 K 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 satn. pressure predicted by the model at a given temp. (293 K in this case). The predictions were judged by comparison to a benchmark set of exptl. detd. values. Overall good agreement and consistency were found between the predictions of most entrants. [on SciFinder(R)]

Zusätzliche Organisationseinheit(en)
Lehrstuhl für Thermische Verfahrenstechnik

Einrichtungen weiterer Autorinnen und Autoren

National Institute of Standards and Technology (NIST)
Quantachrome Instruments
The Dow Chemical Company
United States Army Research Laboratory (ARL)
United Technologies Research Center


Ross, R.B., Ahmad, R., Brennan, J.K., Frankel, K.A., Moore, J.D., Moore, J.D.,... Thommes, M. (2014). The seventh industrial fluid properties simulation challenge. Fluid Phase Equilibria, 366, 136-140-140.

Ross, Richard B., et al. "The seventh industrial fluid properties simulation challenge." Fluid Phase Equilibria 366 (2014): 136-140-140.


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