Structure and properties of heavy organic residue from coal hydrogenation

Каирбеков, Ж. К.; Gyul’maliev, A. M.; Yarkova, T. A.; Smagulova, N. T.; Kairbekov, A. Zh.

doi:10.3103/s1068364x15100038

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“…One of the main problems of coal chemistry is prediction of physical and chemical properties of coal organic mass in accordance with the structural and chemical data, that is elemental, functional and fragment. Theoretical research methods play a certain role in resolving this task (Kairbekov et al 2015).…”

Section: Introductionmentioning

confidence: 99%

Computer simulation of coal organic mass structure and its sorption properties

Zhuravlev

Porokhnov

2019

Int J Coal Sci Technol

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Structural model of C 100 H 79 O 7 NS coal organic mass was obtained within density functional theory in the localized orbital basis set using the B3LYP hybrid functional. The model was compared with the known experimental data for coal of different grades and its sorption properties were studied with respect to CH 4 , CO 2 and H 2 O. It has been shown that macromolecule of coal organic mass has bulk structure with a pore inside it. Interaction between coal and CH 4 molecules consists of typical physical adsorption with oligomer formation on the pore border, physical adsorption with elements of chemical adsorption was also observed between coal and H 2 O molecules. Interaction between coal and H 2 O molecules included both physical and chemical adsorbion.

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Section: Introductionmentioning

confidence: 99%