Small molecule substances as molecular probes of structure and texture of coal under sorption process and modelling

Abstract

Multiple Sorption Model (MSM) is used to simulate sorption isotherms and the effect of the multiplicity of physicochemical parameters is reduced by introducing an invariant procedure using a few sorbates that are small molecules. This study presents the use of water, methanol, carbon dioxide and methane as test molecules to determine the structure and texture of coal and energy parameters. Parallel calculations for a set of sorption systems on the same coal sample recursively yield the most probable estimates. The procedure was tested for 6 coal samples with different carbon content. Effect of simulations made by MSM is evaluated on measurements of sorption isotherms. Result obtained by the analysis shows that smaller submicropores are in better contact with sorbate molecule and bigger one contact is weaker-contacts play vital role in energy contribution to the molecule. Tendency of significant absorption for CO2 and CH3OH and insignificant for H2O and CH4 is confirmed on the basis of thermodynamic dissertation/calculation.