Reactive adsorption mechanism of O2 onto coal vitrinite during the low temperature oxidation process

Here, incorporating with the experiments of low-temperature oxidation, the adsorption and diffusion of O2 molecules onto macromolecular model of coal vitrinite was simulated via the MD (molecular dynamics) and GCMC (grand canonical monte carlo). The energy variation and the dominated adsorption configuration of O2 were clarified, as well as the RDF (radial distribution function) and the self-diffusion coefficients of various functional groups....