Simulation of solvent extraction of South African vitrinite- and inertinite-rich coals

Daniel Van Niekerk, Jonathan P. Mathews

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

The application of molecular simulation and visualization approaches to solvent extraction was evaluated with large-scale molecular models (>14000 atoms) of vitrinite- and inertinite-rich coals. A theoretical extraction yield was determined for the proposed molecular models using a molecule-specific solubility parameters approach. The theoretical extraction yields for these models agreed with the experimental trends. While this novel solubility estimation method did not predict the exact extraction yield of these models, there was agreement with extraction trends. Residue and extracted models were generated from the large-scale molecular coal models using solubility parameters and showed agreement with laser desorption-ionization time-of-flight mass spectrometry (LDTOF-MS) data. Thus, solvent extraction trends can be used to test the applicability of large-scale coal molecular models.

Original languageEnglish (US)
Pages (from-to)6393-6399
Number of pages7
JournalEnergy and Fuels
Volume24
Issue number12
DOIs
StatePublished - Dec 16 2010

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Coal
Solvent extraction
Solubility
Ionization
Mass spectrometry
Desorption
Visualization
Atoms
Molecules
Lasers

All Science Journal Classification (ASJC) codes

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

Cite this

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abstract = "The application of molecular simulation and visualization approaches to solvent extraction was evaluated with large-scale molecular models (>14000 atoms) of vitrinite- and inertinite-rich coals. A theoretical extraction yield was determined for the proposed molecular models using a molecule-specific solubility parameters approach. The theoretical extraction yields for these models agreed with the experimental trends. While this novel solubility estimation method did not predict the exact extraction yield of these models, there was agreement with extraction trends. Residue and extracted models were generated from the large-scale molecular coal models using solubility parameters and showed agreement with laser desorption-ionization time-of-flight mass spectrometry (LDTOF-MS) data. Thus, solvent extraction trends can be used to test the applicability of large-scale coal molecular models.",
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Simulation of solvent extraction of South African vitrinite- and inertinite-rich coals. / Van Niekerk, Daniel; Mathews, Jonathan P.

In: Energy and Fuels, Vol. 24, No. 12, 16.12.2010, p. 6393-6399.

Research output: Contribution to journalArticle

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