title: Adsorption, X-ray Diffraction, Photoelectron, and Atomic Emission Spectroscopy Benchmark Studies for the Eighth Industrial Fluid Properties Simulation Challenge.
abstract: The primary 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. The challenge focused on the adsorption of perfluorohexane in the activated carbon standard BAM-P109 (Panne and Thünemann 2010). Entrants were challenged to predict the adsorption of perfluorohexane in the activated carbon at a temperature 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 saturation pressure predicted by the fluid model at a given temperature (273 K in this case). The predictions were judged by comparison to a set of experimentally determined values, which are published here for the first time and were not disclosed to the entrants prior to the challenge. Benchmark experimental 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 microtomography, photoelectron spectroscopy, and atomic emission spectroscopy studies of BAM-P109. Several concurrent studies were carried out for the BAM-P108 activated carbon (Panne and Thünemann 2010). These are included in the current manuscript for comparison.
authors.affiliation: 3M Company, St. Paul, MN 55144-1000 USA.
authors.forename: Richard B
authors.initials: RB
authors.lastname: Ross
authors.affiliation: 3M Company, St. Paul, MN 55144-1000 USA.
authors.forename: David B
authors.initials: DB
authors.lastname: Aeschliman
authors.affiliation: Quantachrome Instruments, Boynton Beach, FL 33426 USA.
authors.forename: Riaz
authors.initials: R
authors.lastname: Ahmad
authors.affiliation: Weapons and Materials Research Directorate, U.S. Army Research Lab, Aberdeen Proving Ground, MD, 21005-5066, USA.
authors.forename: John K
authors.initials: JK
authors.lastname: Brennan
authors.affiliation: 3M Company, St. Paul, MN 55144-1000 USA.
authors.forename: Myles L
authors.initials: ML
authors.lastname: Brostrom
authors.affiliation: 3M Company, St. Paul, MN 55144-1000 USA.
authors.forename: Kevin A
authors.initials: KA
authors.lastname: Frankel
authors.affiliation: The Dow Chemical Company, Midland, MI, 48667 USA.
authors.forename: Jonathan D
authors.initials: JD
authors.lastname: Moore
authors.affiliation: Weapons and Materials Research Directorate, U.S. Army Research Lab, Aberdeen Proving Ground, MD, 21005-5066, USA.
authors.forename: Joshua D
authors.initials: JD
authors.lastname: Moore
authors.affiliation: National Institute of Standards and Technology, 100 Bureau Drive Stop 8320, Gaithersburg, MD 20899-8320, USA.
authors.forename: Raymond D
authors.initials: RD
authors.lastname: Mountain
authors.affiliation: 3M Company, St. Paul, MN 55144-1000 USA.
authors.forename: Derrick M
authors.initials: DM
authors.lastname: Poirier
authors.affiliation: Quantachrome Instruments, Boynton Beach, FL 33426 USA.
authors.forename: Matthias
authors.initials: M
authors.lastname: Thommes
authors.affiliation: National Institute of Standards and Technology, 100 Bureau Drive Stop 8320, Gaithersburg, MD 20899-8320, USA.
authors.forename: Vincent K
authors.initials: VK
authors.lastname: Shen
authors.affiliation: 3M Company, St. Paul, MN 55144-1000 USA.
authors.forename: Nathan E
authors.initials: NE
authors.lastname: Schultz
authors.affiliation: National Institute of Standards and Technology, 100 Bureau Drive Stop 8320, Gaithersburg, MD 20899-8320, USA.
authors.forename: Daniel W
authors.initials: DW
authors.lastname: Siderius
authors.affiliation: United Technologies Research Center, 411 Silver Lane, East Hartford, CT 06108.
authors.forename: Kenneth D
authors.initials: KD
authors.lastname: Smith
keywords: BAM-P109 activated carbon; activated carbon; adsorption; perfluorohexane