Abstract
The algorithms and results of molecular modeling of the structure and (physicochemical and processing) properties of coal organic matter (COM) and its components (macerals) based on two approaches, (1) a generalized model of the COM structure and (2) the concept of a self-associated multimer in the COM structure of have been presented. A set of structural parameters characterizing the molecules of organic and hetero-organic compounds that simulate the structure of coals is used in the first approach, and the structure of the organic substance of coal in the second approach is treated as a mixture of superimposed individual components with known values of the properties of interest reflecting the structural features of the organic matter and elemental composition of coal.
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