Molecular modeling of the structure and properties of coal organic matter

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.