The seventh industrial fluid properties simulation challenge.

Ross RB, Ahmad R, Brennan JK, Frankel KA, Moore JD, Moore JD, Mountain RD, Shen VK, Schultz NE, Siderius DW, Smith KD, Thommes M (2014)

Publication Type: Journal article, Original article

Subtype: other

Publication year: 2014

Journal

Fluid Phase Equilibria Elsevier

Publisher: Elsevier B.V.

Book Volume: 366

Pages Range: 136-140-140

DOI: 10.1016/j.fluid.2013.09.062

Abstract

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)]

Authors with CRIS profile

Matthias Thommes

Additional Organisation(s)

Lehrstuhl für Thermische Verfahrenstechnik (TVT)

Involved external institutions

United States Army Research Laboratory (ARL) US United States (USA) (US) 3M US United States (USA) (US) Quantachrome Instruments US United States (USA) (US) United Technologies Research Center US United States (USA) (US) National Institute of Standards and Technology (NIST) US United States (USA) (US) The Dow Chemical Company US United States (USA) (US)

How to cite

APA:

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. https://doi.org/10.1016/j.fluid.2013.09.062

MLA:

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

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