A type of Chinese
anthracite coal was analyzed by several
analytical techniques such as Fourier transform infrared spectrum
(FTIR), X-ray photoelectron spectroscopy (XPS), solid-state 13C nuclear magnetic resonance spectrum (NMR), and high-resolution
transmission electron microscopy (HRTEM). Combining the experimental
data, a reasonable macromolecular model of anthracite coal (C258H172O12N4S) was proposed.
HRTEM results showed that the anthracite coal mainly contained aromatic
laminates with different lattice sizes, with the length distribution
characterized as 35.0% (<5.5 Å), 17.5% (5.5–7.4 Å),
22.5% (7.5–11.4 Å), and 10% (11.5–14.4 Å).
The FTIR analysis suggested that ether, hydroxyl, and carbonyl groups
were the main oxygenated functionalities. The ratio of these groups
was approximately 4:3:3, which was consistent with the results of
the XPS. On the basis of the rich analytical data, a three-dimensional
molecular representation of the anthracite coal was constructed. Then,
the properties of the model like NMR were simulated and exhibited
a good agreement with the experimental spectrum in peak ranges and
composition. The molecular model obtained in this work is useful for
further studying the reaction mechanisms during the anthracite utilization
processes, and the methodology adopted here can be extrapolated to
other coal representations.