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PUBLICATIONS

The Eighth Industrial Fluid Properties Simulation Challenge

Published

Author(s)

Daniel Siderius, Vincent K. Shen, Raymond D. Mountain, Nathan E. Schultz, Riaz Ahmad, John K. Brennan, Kevin A. Frankel, Jonathan D. Moore, Richard B. Ross, Matthias Thommes, Kenneth D. Smith

Abstract

The goal of the eighth industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in activated carbon materials. In particular, the eighth challenge focused on the adsorption of perfluorohexane in the activated carbon BAM-109. Entrants were challenged to predict the adsorption in the the carbon at 273 K and relative pressures of 0.1, 0.3, and 0.6. Overall good agreement and consistency were found between the predictions of most entrants.
Citation
Adsorption Science & Technology
Pub Type
Journals

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DOI Link

Keywords

adsorption, isotherm, simulation
Thermodynamics, Theoretical chemistry and modeling, Materials characterization, Chemical thermodynamics and chemical properties and Atomic / molecular / quantum

Citation

Siderius, D. , Shen, V. , Mountain, R. , Schultz, N. , Ahmad, R. , Brennan, J. , Frankel, K. , Moore, J. , Ross, R. , Thommes, M. and Smith, K. (2016), The Eighth Industrial Fluid Properties Simulation Challenge, Adsorption Science & Technology, [online], https://doi.org/10.1177/0263617415619521 (Accessed April 24, 2024)

Created January 31, 2016, Updated September 16, 2022