Improved low-volatile bituminous coal representation: Incorporating the molecular-weight distribution

Marielle R. Narkiewicz, Jonathan P. Mathews

Research output: Contribution to journalArticlepeer-review

55 Scopus citations


A large (>22 000 atoms) molecular representation of Pocahontas No. 3 low-volatile bituminous coal was generated that contains 215 separate molecular entities, ranging between 78 and 3286 amu, creating a molecular-weight distribution. Data used in this construction were based on (1) the average molecular properties and the carboxylation-oxidation molecular-weight distribution, (2) aromatic "raft" size evaluation via image analysis of lattice fringe high-resolution transmission electron microscopy images, (3) molecular-weight distribution through laser desorption mass spectrometry, and (4) physical characteristics (molecular orientation and helium density). The large-scale coal representation enabled the incorporation of molecular-weight diversity, which is an improvement to the structural modeling of coal. The large-scale model is necessary to conform to an appropriate molecular-weight distribution. A preferred orientation that is expected for a coal of this rank was imposed. The inclusion of these improvements will better enable the model to be used in application studies.

Original languageEnglish (US)
Pages (from-to)3104-3111
Number of pages8
JournalEnergy and Fuels
Issue number5
StatePublished - Sep 2008

All Science Journal Classification (ASJC) codes

  • General Chemical Engineering
  • Energy Engineering and Power Technology
  • Fuel Technology


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