Solvent swelling extent of permian-aged vitrinite- and inertinite-rich coals: Experiments and modeling using the perturbed-chain statistical associating fluid theory (PC-SAFT)

Daniel Van Niekerk, Fidel Castro-Marcano, Coray M. Colina, Jonathan P. Mathews

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The perturbed-chain statistical associating fluid theory (PC-SAFT) was used to predict the solvent swelling extent of vitrinite- and inertinite-rich coals. These two maceral different coals yet similar in rank and carbon content were modeled as a mixture of pseudo-components according to molecular-weight fractions (obtained from laser desorption-ionization time-of-flight mass spectrometry). The pure-component parameters for the solvents used for solvent swelling (pyridine, N-methylpyrrolidone, and the binary mixture of carbon disulfide and N-methylpyrrolidone) were determined by simultaneous fitting to experimental vapor pressure and liquid density data. The predicted swelling trends obtained from the PC-SAFT were comparable to experimental swelling extents. This approach may be a promising tool for solvent-coal interaction predictions.

Original languageEnglish (US)
Pages (from-to)2559-2564
Number of pages6
JournalEnergy and Fuels
Volume25
Issue number6
DOIs
StatePublished - Jun 16 2011

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Coal
Swelling
Fluids
Experiments
Carbon Disulfide
Carbon disulfide
Density of liquids
Binary mixtures
Vapor pressure
Pyridine
Ionization
Mass spectrometry
Desorption
Carbon
Molecular weight
Lasers
N-methylpyrrolidone

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Fuel Technology
  • Energy Engineering and Power Technology

Cite this

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abstract = "The perturbed-chain statistical associating fluid theory (PC-SAFT) was used to predict the solvent swelling extent of vitrinite- and inertinite-rich coals. These two maceral different coals yet similar in rank and carbon content were modeled as a mixture of pseudo-components according to molecular-weight fractions (obtained from laser desorption-ionization time-of-flight mass spectrometry). The pure-component parameters for the solvents used for solvent swelling (pyridine, N-methylpyrrolidone, and the binary mixture of carbon disulfide and N-methylpyrrolidone) were determined by simultaneous fitting to experimental vapor pressure and liquid density data. The predicted swelling trends obtained from the PC-SAFT were comparable to experimental swelling extents. This approach may be a promising tool for solvent-coal interaction predictions.",
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Solvent swelling extent of permian-aged vitrinite- and inertinite-rich coals : Experiments and modeling using the perturbed-chain statistical associating fluid theory (PC-SAFT). / Van Niekerk, Daniel; Castro-Marcano, Fidel; Colina, Coray M.; Mathews, Jonathan P.

In: Energy and Fuels, Vol. 25, No. 6, 16.06.2011, p. 2559-2564.

Research output: Contribution to journalArticle

TY - JOUR

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AU - Colina, Coray M.

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AB - The perturbed-chain statistical associating fluid theory (PC-SAFT) was used to predict the solvent swelling extent of vitrinite- and inertinite-rich coals. These two maceral different coals yet similar in rank and carbon content were modeled as a mixture of pseudo-components according to molecular-weight fractions (obtained from laser desorption-ionization time-of-flight mass spectrometry). The pure-component parameters for the solvents used for solvent swelling (pyridine, N-methylpyrrolidone, and the binary mixture of carbon disulfide and N-methylpyrrolidone) were determined by simultaneous fitting to experimental vapor pressure and liquid density data. The predicted swelling trends obtained from the PC-SAFT were comparable to experimental swelling extents. This approach may be a promising tool for solvent-coal interaction predictions.

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