Computer simulation of coal organic mass structure and its sorption properties

Abstract

Structural model of C100H79O7NS 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 CH4, CO2 and H2O. It has been shown that macromolecule of coal organic mass has bulk structure with a pore inside it. Interaction between coal and CH4 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 H2O molecules. Interaction between coal and H2O molecules included both physical and chemical adsorbion.