Predicting the adsorption and isosteric heat of pure gases in active carbons with the slit-pore model, MC simulation and DFT

M. B. Sweatman*, N. Quirke, P. Pullumbi

*Corresponding author for this work

Research output: Contribution to conferencePaperpeer-review

Abstract

We describe a slit-pore model and a fast density functional theory (a 'slab-DFT') that predict gas adsorption and the isosteric heat in active carbons. The DFT parameters are fitted to reproduce adsorption isotherms of each pure gas in graphitic slit pores generated by Monte-Carlo simulation. A novel feature of this work is that gas - surface interactions are calibrated to a high surface area carbon, rather than a low surface area carbon as in all previous work. We also discuss the isosteric method, correcting some errors and confusion that persist in the literature. We present predictions for the adsorption of carbon dioxide, methane, nitrogen and hydrogen up to reasonably high pressure in several active carbons at a range of temperatures based on an analysis of a single carbon dioxide adsorption isotherm. These results demonstrate that our models are accurate for relatively simple gases at near-critical or supercritical temperatures.

Original languageEnglish
Pages10729-10736
Publication statusPublished - 2004
Event2004 AIChE Annual Meeting - Austin, TX, United States
Duration: 7 Nov 200412 Nov 2004

Conference

Conference2004 AIChE Annual Meeting
Country/TerritoryUnited States
CityAustin, TX
Period7/11/0412/11/04

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