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A hybrid perturbed-chain SAFT density functional theory for representing fluid behavior in nanopores: Mixtures
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10.1063/1.4825078
/content/aip/journal/jcp/139/19/10.1063/1.4825078
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/19/10.1063/1.4825078

Figures

Image of FIG. 1.
FIG. 1.

Density profiles of monomer and 8-mer hard-chain mixture with monomer mole fraction 0.5 at η = 0.12. The slit width is = 2σ. Lines: DFT model predictions; symbols: MC simulation data. 27

Image of FIG. 2.
FIG. 2.

Segment density profiles of 3-mer (a) and 12-mer (b) hard chains confined in a hard slit in 3-mer and 12-mer mixtures with 3-mer mole fraction 0.5. Lines: DFT model predictions; symbols: MC simulation data, 28 △: η = 0.3; ◯: η = 0.2; □: η = 0.1.

Image of FIG. 3.
FIG. 3.

Segment density profiles of 3-mer (a) and 12-mer (b) square-well chains confined in a hard slit in 3-mer and 12-mer mixtures with 3-mer mole fraction 0.5. Lines: DFT model predictions; symbols: MC simulation data, 28 △: η = 0.3; ◯: η = 0.2; □: η = 0.1.

Image of FIG. 4.
FIG. 4.

Segment density profiles of 3-mer (a) and 12-mer (b) square-well chains confined in a square-well slit in 3-mer and 12-mer mixtures with 3-mer mole fraction 0.5. Lines: DFT model predictions; symbols: MC simulation data, 28 △: η = 0.3; ◯: η = 0.2; □: η = 0.1.

Image of FIG. 5.
FIG. 5.

Methane and carbon dioxide adsorption on Calgon F400 activated carbon. Symbols are experimental data; 30 lines represent the results of the model. Case 1 represents the results of Eq. (16) ; Case 2 represents the results of Eq. (17) .

Image of FIG. 6.
FIG. 6.

Excess adsorption of CH (a) and CO (b) in CH/CO mixtures on Calgon F400 activated carbon at 318.2 K. Symbols are experimental data; 30 lines represent the results of the model. The CH feed composition is ◊: 80%; □: 60%; △: 40%; ◯: 20%. Case 1 represents the results of Eq. (16) ; Case 2 represents the results of Eq. (17) .

Image of FIG. 7.
FIG. 7.

(a) Methane and carbon dioxide adsorptions on Calgon F400 activated carbon with PSD. Symbols are experimental data; 30 lines represent the results of the model. (b) PSD of Calgon F400 activated carbon.

Image of FIG. 8.
FIG. 8.

Excess adsorption of CH (a) and CO (b) in CH/CO mixtures on Calgon F400 activated carbon at 318.2 K with PSD. Symbols are experimental data; 30 lines represent the results of the model.

Tables

Generic image for table
Table I.

Model parameters for molecules of CH and CO.

Generic image for table
Table II.

DFT model parameters for representing CH and CO adsorption on Calgon F400 activated carbon.

Generic image for table
Table III.

Deviation of model prediction for mixed-gas adsorption.

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/content/aip/journal/jcp/139/19/10.1063/1.4825078
2013-11-20
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A hybrid perturbed-chain SAFT density functional theory for representing fluid behavior in nanopores: Mixtures
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/19/10.1063/1.4825078
10.1063/1.4825078
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