Modeling VLE of H2 + Hydrocarbon Mixtures Using a Group Contribution SAFT with a kij Correlation Method Based on London's Theory.
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| Title: | Modeling VLE of H |
|---|---|
| Authors: | Tran, T. K. S., NguyenHuynh, D., Ferrando, N., Passarello, J.-P.1 passarel@limhp.univ-paris13.fr, de Hemptinne, J.-C., Tobaly, P. |
| Source: | Energy & Fuels. May2009, Vol. 23 Issue 5, p2658-2665. 8p. |
| Subjects: | Hydrocarbons, Equations of state, Vapor-liquid equilibrium, Alkanes, Ionization energy |
| Abstract: | A group contribution perturbed-chain statistical associating fluid theory (GC-PC-SAFT) equation of state (Tamouza et al. Fluid Phase Equilib. 2004, 222−223, 67−76) combined with a recent method for correlating kij using only pure compound parameters (NguyenHuynh et al. Ind. Eng. Chem. Res., 2008. 47(22), 8847−8858) is extended here to model vapor−liquid phase equilibria of H2 + alkanes and H2 + aromatics mixtures. The correlation of kij is inspired by London's theory of dispersive interactions, and uses "pseudo-ionization energies" Ji and Jj of compounds i and j as adjustable parameters. The GC-PC-SAFT parameters for alkanes and aromatics were reused from previous works when available. Otherwise, the missing parameters were estimated by regression of corresponding pure vapor−liquid equilibrium (VLE) data. Those of H2 were determined in this work by correlating some VLE data of H2 + n-alkane systems. Using the parameters thus obtained, the phase envelopes of other H2 + alkane and H2 + aromatic systems were fully predicted. The prediction tests were as comprehensive as possible. Correlations and predictions are qualitatively and quantitatively satisfactory. The deviations are within 5−6%, that is, comparable to those obtained on previously investigated systems. Mixtures containing H2 are modeled here with deviations that compare well with those of the Grayson−Streed model (Grayson, H.G.; Streed, C.W.; Proc., 6thWorld Pet. Congress, 1963, 169−181), which is often used by process engineers for hydrogen and hydrocarbon mixtures. [ABSTRACT FROM AUTHOR] |
| Copyright of Energy & Fuels is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
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| Items | – Name: Title Label: Title Group: Ti Data: Modeling VLE of H<subscript>2</subscript> + Hydrocarbon Mixtures Using a Group Contribution SAFT with a k<subscript>ij</subscript> Correlation Method Based on London's Theory. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Tran%2C+T%2E+K%2E+S%2E%22">Tran, T. K. S.</searchLink><br /><searchLink fieldCode="AR" term="%22NguyenHuynh%2C+D%2E%22">NguyenHuynh, D.</searchLink><br /><searchLink fieldCode="AR" term="%22Ferrando%2C+N%2E%22">Ferrando, N.</searchLink><br /><searchLink fieldCode="AR" term="%22Passarello%2C+J%2E-P%2E%22">Passarello, J.-P.</searchLink><relatesTo>1</relatesTo><i> passarel@limhp.univ-paris13.fr</i><br /><searchLink fieldCode="AR" term="%22de+Hemptinne%2C+J%2E-C%2E%22">de Hemptinne, J.-C.</searchLink><br /><searchLink fieldCode="AR" term="%22Tobaly%2C+P%2E%22">Tobaly, P.</searchLink> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Energy+%26+Fuels%22">Energy & Fuels</searchLink>. May2009, Vol. 23 Issue 5, p2658-2665. 8p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Hydrocarbons%22">Hydrocarbons</searchLink><br /><searchLink fieldCode="DE" term="%22Equations+of+state%22">Equations of state</searchLink><br /><searchLink fieldCode="DE" term="%22Vapor-liquid+equilibrium%22">Vapor-liquid equilibrium</searchLink><br /><searchLink fieldCode="DE" term="%22Alkanes%22">Alkanes</searchLink><br /><searchLink fieldCode="DE" term="%22Ionization+energy%22">Ionization energy</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: A group contribution perturbed-chain statistical associating fluid theory (GC-PC-SAFT) equation of state (Tamouza et al. Fluid Phase Equilib. 2004, 222−223, 67−76) combined with a recent method for correlating kij using only pure compound parameters (NguyenHuynh et al. Ind. Eng. Chem. Res., 2008. 47(22), 8847−8858) is extended here to model vapor−liquid phase equilibria of H2 + alkanes and H2 + aromatics mixtures. The correlation of kij is inspired by London's theory of dispersive interactions, and uses "pseudo-ionization energies" Ji and Jj of compounds i and j as adjustable parameters. The GC-PC-SAFT parameters for alkanes and aromatics were reused from previous works when available. Otherwise, the missing parameters were estimated by regression of corresponding pure vapor−liquid equilibrium (VLE) data. Those of H2 were determined in this work by correlating some VLE data of H2 + n-alkane systems. Using the parameters thus obtained, the phase envelopes of other H2 + alkane and H2 + aromatic systems were fully predicted. The prediction tests were as comprehensive as possible. Correlations and predictions are qualitatively and quantitatively satisfactory. The deviations are within 5−6%, that is, comparable to those obtained on previously investigated systems. Mixtures containing H2 are modeled here with deviations that compare well with those of the Grayson−Streed model (Grayson, H.G.; Streed, C.W.; Proc., 6thWorld Pet. Congress, 1963, 169−181), which is often used by process engineers for hydrogen and hydrocarbon mixtures. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Energy & Fuels is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1021/ef801101z Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 8 StartPage: 2658 Subjects: – SubjectFull: Hydrocarbons Type: general – SubjectFull: Equations of state Type: general – SubjectFull: Vapor-liquid equilibrium Type: general – SubjectFull: Alkanes Type: general – SubjectFull: Ionization energy Type: general Titles: – TitleFull: Modeling VLE of H2 + Hydrocarbon Mixtures Using a Group Contribution SAFT with a kij Correlation Method Based on London's Theory. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Tran, T. K. S. – PersonEntity: Name: NameFull: NguyenHuynh, D. – PersonEntity: Name: NameFull: Ferrando, N. – PersonEntity: Name: NameFull: Passarello, J.-P. – PersonEntity: Name: NameFull: de Hemptinne, J.-C. – PersonEntity: Name: NameFull: Tobaly, P. IsPartOfRelationships: – BibEntity: Dates: – D: 21 M: 05 Text: May2009 Type: published Y: 2009 Identifiers: – Type: issn-print Value: 08870624 Numbering: – Type: volume Value: 23 – Type: issue Value: 5 Titles: – TitleFull: Energy & Fuels Type: main |
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