Abstract
A large ({gt}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. 39 refs., 7 figs., 2 tabs.
Published Version
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