Proposed Model Structures for Upper Freeport and
Lewiston-Stockton Vitrinites
Jonathan P. Mathews
Patrick G. Hatcher
Alan W. Scaroni
10.1021/ef000237g.s002
https://acs.figshare.com/articles/dataset/Proposed_Model_Structures_for_Upper_Freeport_and_Lewiston-Stockton_Vitrinites/3595914
Molecular models of vitrinites (obtained from obvious tree remains) from the Upper Freeport
and Lewiston-Stockton coal seams are presented. Utilizing pure telocollinite reduced the
complexity of the model and resulted in more realistic molecular structures than from whole
coal analyses. The structures presented are in agreement with experimentally determined bulk
chemical parameters. These were easily achieved with current software and computational
expense. However, it was more difficult to produce model structure's which have calculated
physical parameters (of the global minimum structure determined from molecular mechanics
and dynamics) in agreement with experimentally determined parameters. For these bituminous
vitrinites, the addition of physical parameters severely constrained the type of model structures
that could be produced. The molecular structures presented are covalently linked aromatic and
hydroaromatic structures with a distribution of cross-link densities. Despite being very close in
maturation (as determined from vitrinite reflectance) the structural differences have a significant
impact on behavior. The current models are not yet consistent with some behavioral aspects
such as solvent swelling. It is suggested that a greater molecular scale is needed before multiple
facets of coals behavior can be explained.
2001-06-05 00:00:00
vitrinite
model
Upper Freeport
bulk chemical parameters