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Adsorption, X-ray diffraction, photoelectron, and atomic emission spectroscopy benchmark studies for the eighth industrial fluid properties simulation challenge.

Ross RB, Aeschliman DB, Ahmad R, Brennan JK, Brostrom ML, Frankel KA, Moore JD, Moore JD, Mountain RD, Poirier DM, Thommes M, Shen VK, Schultz NE, Siderius DW, Smith KD (2016)

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Publication Type: Journal article, Original article

Subtype: other

Publication year: 2016

Journal

Publisher: Sage Publications Ltd.

Book Volume: 34

Pages Range: 13-41-41

Journal Issue: 1

DOI: 10.1177/0263617415619541

Abstract

The primary goal of the eighth industrial fluid properties simulation challenge was to test the ability of mol. simulation methods to predict the adsorption of org. adsorbates in activated carbon materials. The challenge focused on the adsorption of perfluorohexane in the activated carbon std. BAM-P109. Entrants were challenged to predict the adsorption of perfluorohexane in the activated carbon at a temp. of 273 K and at relative pressures of 0.1, 0.3, and 0.6. The relative pressure (P/Po) is defined as that relative to the bulk satn. pressure predicted by the fluid model at a given temp. (273 K in this case). The predictions were judged by comparison to a set of exptl. detd. values, which are published here for the first time and were not disclosed to the entrants prior to the challenge. Benchmark exptl. studies, described herein, were also carried out and provided to entrants in order to aid in the development of new force fields and simulation methods to be employed in the challenge. These studies included argon, carbon dioxide, and water adsorption in the BAM-P109 activated carbon as well as X-ray diffraction, X-ray microtomog., photoelectron spectroscopy, and at. emission spectroscopy studies of BAM-P109. Several concurrent studies were carried out for the BAM-P108 activated carbon. These are included in the current manuscript for comparison. [on SciFinder(R)]

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How to cite

APA:

Ross, R.B., Aeschliman, D.B., Ahmad, R., Brennan, J.K., Brostrom, M.L., Frankel, K.A.,... Smith, K.D. (2016). Adsorption, X-ray diffraction, photoelectron, and atomic emission spectroscopy benchmark studies for the eighth industrial fluid properties simulation challenge. Adsorption Science & Technology, 34(1), 13-41-41. https://doi.org/10.1177/0263617415619541

MLA:

Ross, Richard B., et al. "Adsorption, X-ray diffraction, photoelectron, and atomic emission spectroscopy benchmark studies for the eighth industrial fluid properties simulation challenge." Adsorption Science & Technology 34.1 (2016): 13-41-41.

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