Improved low-volatile bituminous coal representation

Incorporating the molecular-weight distribution

Marielle R. Narkiewicz, Jonathan P. Mathews

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

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
Volume22
Issue number5
DOIs
StatePublished - Sep 2008

Fingerprint

Coal
Bituminous coal
Molecular weight distribution
Carboxylation
Helium
Molecular orientation
High resolution transmission electron microscopy
Image analysis
Mass spectrometry
Desorption
Molecular weight
Atoms
Oxidation
Lasers

All Science Journal Classification (ASJC) codes

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

Cite this

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abstract = "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.",
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Improved low-volatile bituminous coal representation : Incorporating the molecular-weight distribution. / Narkiewicz, Marielle R.; Mathews, Jonathan P.

In: Energy and Fuels, Vol. 22, No. 5, 09.2008, p. 3104-3111.

Research output: Contribution to journalArticle

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