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Molecular modeling of the structure and properties of coal organic matter

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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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Authors and Affiliations

  1. Institute for Fossil Fuels, Leninskii pr. 29, Moscow, 119991, Russia

    A. M. Gyul’maliev & S. G. Gagarin

Authors
  1. A. M. Gyul’maliev
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  2. S. G. Gagarin
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Correspondence to A. M. Gyul’maliev.

Additional information

Original Russian Text © A.M. Gyul’maliev, S.G. Gagarin, 2010, published in Khimiya Tverdogo Topliva, 2010, No. 3, pp. 16–25.

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Gyul’maliev, A.M., Gagarin, S.G. Molecular modeling of the structure and properties of coal organic matter. Solid Fuel Chem. 44, 154–163 (2010). https://doi.org/10.3103/S036152191003002X

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  • DOI: https://doi.org/10.3103/S036152191003002X

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