Journal
CHEMICAL ENGINEERING SCIENCE
Volume 226, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ces.2020.115839
Keywords
Kelvin equations; Density functional theory; Equation of state with capillary pressure; Vapor-liquid equilibrium; Slit graphite nanopores; Adsorption
Categories
Funding
- Natural Sciences and Engineering Research Council of Canada [NSERC RGPIN-2016-05502, NSERC RGPIN-2017-05080, NSERC RGPIN 05394]
- Alberta Innovates
- Alberta Advanced Education
- Government of Alberta
- University of Alberta
- Canada First Research Excellence Fund
- Westgrid
- Compute Canada
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To predict phase behavior of a pure component in nanopores, various versions of Kelvin equations and equation-of-state-with-capillary-pressure (EOS-P-cap) models have been used. There has been debate on the validity of Kelvin equation, especially in sub-10-nm pores. For EOS-P-cap models, numerical iterations have been used to obtain vapor-liquid equilibrium (VLE). In slit pores with widths larger than 8 nm, the Kelvin equation agrees with (within 10%) the equilibrium vapor-phase pressures of confined propane from engineering density functional theory between 310 K and 360 K. We introduce a graphical method using pressure-volume, chemical-potential-density, and chemical-potential-pressure relations to obtain VLE using EOS-P-cap model. While the Kelvin equation takes only surface tension as an input and returns a solution for VLE up until the bulk critical point (CP), the EOS-P-cap model predicts a limiting temperature different from the bulk CP. The predictions from Kelvin equations and EOS-P-cap models can be improved by considering adsorption layer thickness. (C) 2020 Elsevier Ltd. All rights reserved.
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