Insights into macromolecules
of coal were critical for improving
the understanding of the coal upgrading and coalification process.
Here, the creation and generation of macromolecular representation
for Dongsheng coal vitrinite was clarified using industry analysis,
elemental analysis, and the peak fitting technology of
13
C nuclear magnetic resonance (
13
C NMR), Fourier transform
infrared spectrum, and X-ray diffraction. The structural parameters
and macromolecular representation (C
167
H
148
N
2
O
27
) were innovatively calculated and created based
on these characterization results and chemical shift correction, finally
obtaining the plane macromolecular models whose
13
C NMR
spectrum was close to the experimental spectrum. The property parameters
of basic structural units were
L
a
(average
lateral sizes) = 19.917 Å,
L
c
(stacking
heights) = 24.776 Å,
d
002
(interlayer
spacing) = 3.488 Å,
N
(number of stacking layers)
= 5.6213, and
L
a
/
L
c
< 1. Suffering from the dynamic metamorphism effects,
the length of intermolecular aromatic lamellae for Dongsheng coal
vitrinite was 7–8 aromatic rings in size. The aromatic clusters
were dominated by benzene, naphthalene, and anthracene, and their
numbers were 2, 4, and 2 per vitrinite model, respectively. Hydrogenated
aromatic rings, ether bonds, and oxygen-methylene serve as the main
bridge bonds to connect the aromatic clusters, where the short aliphatic
chains were distributed around the edge of aromatic rings. Oxygen
atoms exist in the form of hydroxyl, ether bond, carbonyl, and carboxyl
groups, and their numbers were 2, 7, 4, and 8 per vitrinite model,
respectively. The nitrogen atoms exist in the form of pyridine and
pyrrole. The entropy weighting method was used to estimate the rationality
of the macromolecular representation of long frame coal vitrinite,
providing a new mathematical evaluation method for molecular simulation.
Comparison of various macromolecular models from different geological
conditions indicates that tectonic stress can promote the degree of
aromatization and ring condensation. The thermal history and tectonic
stress have a compensation effect for promoting the aromatization
process. Aliphatic carbons were the most unstable units under thermal
history and tectonic stress, and they are more easily removed from
the aliphatic structure, followed by methyl. This finding of this
paper can provide significance for coal liquefaction engineering in
Dongsheng coalfield.