Adsorption, X-ray diffraction, photoelectron, and atomic emission spectroscopy benchmark studies for the eighth industrial fluid properties simulation challenge
| Autor: | Matthias Thommes, Daniel W. Siderius, R. Ahmad, Kenneth D. Smith, Vincent K. Shen, Myles L Brostrom, John K. Brennan, Jonathan Moore, Kevin A. Frankel, Richard B. Ross, Derrick M Poirier, Joshua D. Moore, David B Aeschliman, Nathan E. Schultz, Raymond D. Mountain |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
Vapor pressure
General Chemical Engineering Analytical chemistry lcsh:QD450-801 chemistry.chemical_element lcsh:Physical and theoretical chemistry 02 engineering and technology 010402 general chemistry 01 natural sciences Article chemistry.chemical_compound Adsorption X-ray photoelectron spectroscopy medicine Perfluorohexane Argon Chemistry Atomic emission spectroscopy Surfaces and Interfaces General Chemistry 021001 nanoscience & nanotechnology 0104 chemical sciences X-ray crystallography Physical chemistry 0210 nano-technology Activated carbon medicine.drug |
| Zdroj: | Adsorption Science & Technology, Vol 34 (2016) |
| ISSN: | 2048-4038 0263-6174 |
| Popis: | 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 Thunemann 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 Thunemann 2010). These are included in the current manuscript for comparison. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|